<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000017633</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.8324"
                        y3="-1.1640"
                        z3="-0.0007"/>
                  <atom elementType="S" id="a2" x3="1.8590" y3="1.6715" z3="0.0038"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2561"
                        y3="-0.4755"
                        z3="-0.0043"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1349"
                        y3="-0.5874"
                        z3="0.0111"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9179"
                        y3="0.3248"
                        z3="-0.0055"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.4321"
                        y3="0.2010"
                        z3="-0.0043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5374"
                        y3="0.0295"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.1001"
                        y3="-1.2630"
                        z3="-0.8520"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.1004"
                        y3="-1.2309"
                        z3="0.8984"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9388"
                        y3="0.9462"
                        z3="-0.9079"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9310"
                        y3="0.9653"
                        z3="0.8837"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.5040"
                        y3="0.8210"
                        z3="-0.9037"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.2895"
                        y3="-0.4791"
                        z3="0.0084"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.5043"
                        y3="0.8548"
                        z3="0.8707"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.8527"
                        y3="-0.2939"
                        z3="0.0033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.17219999999998</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/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/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-24811.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=000017633.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000017633</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 32 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 31.9720718 15.9949146 12.0000000 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="15">0 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="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 3 3 4 4 4 4 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 15 7 5 7 5 6 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.7611 1.3409 1.6732 1.4208 1.3772 1.521 1.5181 1.0966 1.0966 1.0959 1.0959 1.0948 1.0945 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="23">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">7 5 5 5 5 6 6 8 3 3 3 4 4 10 4 4 4 12 12 13 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">15 7 6 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="23">96.8784 124.2073 111.8473 109.6028 109.608 109.8211 109.8673 105.9208 108.8632 109.6242 109.7781 109.4998 109.3952 109.6637 111.0129 110.2784 111.0041 108.0596 108.3072 108.071 121.5827 115.8246 122.5928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">15 15 7 7 7 5 5 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 3 3 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="25">7 7 5 5 5 7 7 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="25">2 3 4 10 11 1 2 3 10 11 3 10 11 3 10 11 12 13 14 12 13 14 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="25">0.0233 179.9767 -179.1493 61.0937 -59.4277 -179.9568 -0.0039 -179.3878 -59.5536 60.6531 -57.3427 62.4915 -177.3018 58.505 178.3392 -61.4541 60.2837 -179.9832 -60.2416 -61.6361 58.097 177.8386 -177.7578 -58.0247 61.7169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">72</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2211 NPrTT= 10322 LenC2= 2045 LenP2D= 6826.</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= 102 RedAO= T EigKep= 5.37D-03 NBF= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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 7 out of a maximum of 72</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="39">0.00487 0.00527 0.00892 0.01406 0.01989 0.03835 0.04656 0.04966 0.05439 0.05553 0.05660 0.08066 0.09001 0.10775 0.11998 0.13610 0.15944 0.15984 0.16001 0.16696 0.18107 0.21744 0.22060 0.23420 0.25706 0.26418 0.29500 0.30741 0.31186 0.33083 0.34058 0.34139 0.34140 0.34273 0.34298 0.34385 0.34652 0.42153 0.53755</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15927389D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100656 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="62">3.46521 2.61210 3.18325 2.82857 2.59184 2.88757 2.92075 2.08886 2.08886 2.08998 2.08993 2.08963 2.08592 2.08963 1.64336 2.06924 1.93296 1.90678 1.90669 1.92321 1.92323 1.86978 1.86476 1.88393 1.88425 1.96785 1.96796 1.89151 1.94453 1.92957 1.94446 1.88000 1.88262 1.87998 2.20306 1.86006 2.22007 -0.00034 3.14115 -3.13785 1.02451 -1.01673 3.14053 -0.00117 3.14159 -1.07476 1.07431 -1.02010 1.04673 -3.08739 1.02013 3.08696 -1.04715 1.05287 -3.14036 -1.05047 -1.05892 1.03103 3.12092 -3.11861 -1.02866 1.06123</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="62">-0.00025 -0.00002 0.00040 0.00009 -0.00052 0.00003 0.00000 0.00010 0.00010 -0.00001 -0.00001 0.00006 0.00005 0.00006 -0.00003 -0.00036 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00012 0.00001 0.00000 0.00004 0.00003 0.00003 0.00003 -0.00007 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00006 -0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="62">0.00010 0.00009 -0.00002 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00011 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00003 -0.00003 0.00006 0.00006 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00013 0.00005 -0.00005 0.00005 0.00002 -0.00003 0.00007 -0.00007 0.00004 -0.00001 -0.00002 0.00000 -0.00004 -0.00005 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00005 0.00005 0.00006 -0.00004 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="62">-0.00097 -0.00036 0.00092 0.00028 -0.00095 0.00006 -0.00011 0.00024 0.00025 -0.00013 -0.00012 0.00010 0.00010 0.00010 0.00013 -0.00101 0.00013 0.00029 0.00026 -0.00006 -0.00007 -0.00057 -0.00076 -0.00039 -0.00046 0.00024 0.00013 0.00113 0.00019 -0.00052 0.00021 0.00005 0.00000 0.00006 -0.00033 0.00033 0.00000 0.00037 -0.00036 -0.00106 -0.00071 -0.00159 0.00085 0.00012 0.00013 -0.00069 0.00111 0.00034 -0.00049 0.00131 -0.00004 -0.00086 0.00094 -0.00015 -0.00031 -0.00043 -0.00057 -0.00072 -0.00085 0.00021 0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="62">-0.00087 -0.00027 0.00090 0.00032 -0.00095 0.00005 -0.00009 0.00025 0.00025 -0.00011 -0.00010 0.00011 0.00011 0.00011 0.00012 -0.00112 0.00008 0.00027 0.00025 -0.00004 -0.00006 -0.00051 -0.00078 -0.00042 -0.00049 0.00030 0.00020 0.00107 0.00018 -0.00051 0.00021 0.00005 0.00000 0.00007 -0.00025 0.00020 0.00005 0.00032 -0.00031 -0.00105 -0.00074 -0.00152 0.00078 0.00015 0.00012 -0.00071 0.00111 0.00030 -0.00054 0.00128 -0.00002 -0.00085 0.00097 -0.00015 -0.00030 -0.00042 -0.00052 -0.00067 -0.00079 0.00017 0.00002 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="62">3.46434 2.61183 3.18414 2.82889 2.59089 2.88762 2.92066 2.08910 2.08912 2.08987 2.08983 2.08974 2.08603 2.08975 1.64348 2.06812 1.93304 1.90706 1.90694 1.92316 1.92318 1.86927 1.86398 1.88352 1.88376 1.96816 1.96816 1.89258 1.94471 1.92906 1.94466 1.88005 1.88262 1.88004 2.20280 1.86026 2.22013 -0.00002 3.14084 -3.13890 1.02378 -1.01825 3.14132 -0.00102 -3.14147 -1.07547 1.07542 -1.01980 1.04620 -3.08610 1.02011 3.08611 -1.04619 1.05272 -3.14066 -1.05089 -1.05944 1.03037 3.12013 -3.11844 -1.02863 1.06113</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">0.000525 0.000107 0.002671 0.001007</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.085017e-06</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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 3 3 4 4 4 4 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 15 7 5 7 5 6 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.8337 1.3823 1.6845 1.4968 1.3715 1.528 1.5456 1.1054 1.1054 1.106 1.1059 1.1058 1.1038 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">7 5 5 5 5 6 6 8 3 3 3 4 4 10 4 4 4 12 12 13 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">15 7 6 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="23">94.1575 118.5589 110.7504 109.2506 109.2455 110.1917 110.1931 107.1303 106.8427 107.9414 107.9595 112.7497 112.7558 108.3755 111.4134 110.556 111.4092 107.7159 107.8664 107.7149 126.2258 106.5733 127.2009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-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 =    0.0|-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 =    0.0|-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="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">15 15 7 7 7 5 5 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 3 3 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="24">7 7 5 5 5 7 7 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="24">2 3 4 10 11 1 2 3 10 11 3 10 11 3 10 11 12 13 14 12 13 14 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">-0.0193 179.9745 -179.7856 58.7002 -58.2542 179.9392 -0.0671 -180.0001 -61.5792 61.5534 -58.4477 59.9732 -176.8942 58.449 176.8699 -59.9974 60.3252 -179.9292 -60.1877 -60.6718 59.0738 178.8153 -178.6832 -58.9376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</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="2.8324"
                                 y3="-1.1640"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="1.8590" y3="1.6715" z3="0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.2561"
                                 y3="-0.4755"
                                 z3="-0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.1349"
                                 y3="-0.5874"
                                 z3="0.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.9179"
                                 y3="0.3248"
                                 z3="-0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.4321"
                                 y3="0.2010"
                                 z3="-0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5374"
                                 y3="0.0295"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.1001"
                                 y3="-1.2630"
                                 z3="-0.8520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.1004"
                                 y3="-1.2309"
                                 z3="0.8984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.9388"
                                 y3="0.9462"
                                 z3="-0.9079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.9310"
                                 y3="0.9653"
                                 z3="0.8837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.5040"
                                 y3="0.8210"
                                 z3="-0.9037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.2895"
                                 y3="-0.4791"
                                 z3="0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.5043"
                                 y3="0.8548"
                                 z3="0.8707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.8527"
                                 y3="-0.2939"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.997931 0.000000 2.666715 2.679359 0.000000 5.000668 4.588455 2.393667 0.000000 4.035009 3.086237 1.420830 1.521011 0.000000 6.411490 5.491646 3.749730 1.518071 2.517246 0.000000 1.761098 1.673202 1.377233 3.723772 2.473000 4.972460 0.000000 5.006403 5.001815 2.624963 1.096626 2.152967 2.153164 3.953167 0.000000 5.014516 4.990099 2.634120 1.096624 2.153031 2.153748 3.953439 1.750694 0.000000 4.415643 3.030667 2.065311 2.151080 1.095856 2.754698 2.792100 2.496459 3.058071 0.000000 4.413532 3.009492 2.067282 2.149810 1.095942 2.761920 2.783882 3.056922 2.488173 1.791719 0.000000 6.701164 5.505332 4.077767 2.166768 2.782246 1.094756 5.182519 2.513297 3.070497 2.568257 3.136232 0.000000 7.154763 6.513766 4.545619 2.157322 3.466141 1.094455 5.849061 2.479568 2.479811 3.754767 3.759250 1.771778 0.000000 6.707359 5.493951 4.083617 2.166589 2.781743 1.094665 5.182502 3.069943 2.514328 3.123069 2.575704 1.774722 1.771832 0.000000 1.340933 2.799578 3.601190 5.994794 4.810560 7.301595 2.337780 6.091512 6.092501 5.032555 5.024388 7.495778 8.144308 7.496489 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3066096 0.8046103 0.6551132</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.90319 -9.89269 -7.72582 -7.65843 -5.74890 -5.74249 -5.73531 -5.68142 -5.67556 -5.66874 -1.01727 -0.78513 -0.73028 -0.67732 -0.65192 -0.55813 -0.52623 -0.46195 -0.45829 -0.41290 -0.39524 -0.38657 -0.35063 -0.34568 -0.33902 -0.31758 -0.30128 -0.28583 -0.25851 -0.22181 -0.19795</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.08261 -0.01416 0.00792 0.07316 0.08586 0.11009 0.12136 0.12974 0.15372 0.15425 0.17327 0.18355 0.19895 0.21989 0.22647 0.24915 0.26825 0.27112 0.28008 0.31038 0.32121 0.33646 0.34706 0.37584 0.37871 0.44373 0.46296 0.48366 0.52762 0.53987 0.54307 0.56806 0.58034 0.65933 0.72524 0.73679 0.79772 0.81234 0.86942 0.88108 0.93211 0.97486 0.99140 1.03332 1.08073 1.09870 1.11246 1.16387 1.19371 1.31035 1.65699 5.06170 5.09216 5.11764 5.12206 5.17237 5.18615 7.27256 7.39797 22.36885 22.47237 22.58333 22.64886 41.47236 191.49744 191.64535</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="102">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="102">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="102">0.74102 1.22739 0.97683 1.00885 1.08772 0.84571 1.78946 1.79879 1.80963 0.21140 0.21001 0.20927 0.59909 0.71749 0.84265 0.29705 0.54244 0.93371 0.74104 1.22737 0.97717 1.00987 1.06660 0.86778 1.80901 1.79068 1.79698 0.20963 0.21304 0.21246 0.83028 0.58879 0.66061 0.89661 0.29039 0.74588 1.13222 0.85952 0.94172 0.84949 0.97488 1.23142 1.25992 0.10018 0.35493 0.43606 1.17423 0.81426 0.72717 0.59267 0.85367 0.89296 0.94251 0.04476 0.13288 0.21829 1.17436 0.81420 0.75360 0.57322 0.74441 0.87923 0.99005 -0.01835 0.10787 0.20274 1.17420 0.81440 0.72551 0.67176 0.88587 0.91397 0.92956 0.15575 0.19471 0.21071 1.17458 0.81411 0.79162 0.58354 0.80369 0.94207 0.76563 0.18067 0.15682 0.28218 0.51618 0.26076 0.51625 0.26073 0.51540 0.25750 0.51521 0.25731 0.51434 0.27111 0.51409 0.25424 0.51438 0.27109 0.50706 0.34523</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4873 -0.6064 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6062</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.7636 -63.4475 -57.9348</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3637 0.0033 -0.0085</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9518 -6.7322 -1.2195 -2.3637 0.0033 -0.0085</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.2606 -15.7944 -0.1038 -40.2859 -14.3947 0.0464 -32.8840 -3.0592 -0.0058 -0.0237</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1651.3279 -445.6415 -84.6168 -12.0478 -0.1878 8.1836 0.0883 -0.0821 -0.2145 -402.1466 -329.5377 -87.1701 -0.1298 -0.1533 2.4480</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.783073"
                                 y3="-1.233066"
                                 z3="0.013867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.837065"
                                 y3="1.759439"
                                 z3="-0.015931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.301762"
                                 y3="-0.511003"
                                 z3="0.003153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.125591"
                                 y3="-0.604245"
                                 z3="0.006733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.927095"
                                 y3="0.343569"
                                 z3="-0.005434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.451685"
                                 y3="0.189656"
                                 z3="-0.001052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.527873"
                                 y3="0.103627"
                                 z3="-0.000693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.073606"
                                 y3="-1.26884"
                                 z3="-0.875007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.071701"
                                 y3="-1.248273"
                                 z3="0.903497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.8937"
                                 y3="0.979231"
                                 z3="-0.90986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.8920"
                                 y3="1.000262"
                                 z3="0.883739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.53719"
                                 y3="0.823958"
                                 z3="-0.902775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.315122"
                                 y3="-0.497942"
                                 z3="0.009045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.53417"
                                 y3="0.846386"
                                 z3="0.884761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.856687"
                                 y3="-0.362456"
                                 z3="0.006758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.138615 0.000000 2.584259 2.740881 0.000000 4.948783 4.614126 2.429146 0.000000 4.031315 3.105701 1.496815 1.528035 0.000000 6.395043 5.516821 3.818285 1.545595 2.529281 0.000000 1.833709 1.684502 1.371544 3.721416 2.466670 4.980301 0.000000 4.937480 5.020143 2.643454 1.105375 2.161135 2.188632 3.952055 0.000000 4.935636 5.016984 2.643390 1.105379 2.161073 2.188654 3.949952 1.778624 0.000000 4.389327 2.977400 2.117432 2.205696 1.105969 2.827127 2.730802 2.539137 3.104468 0.000000 4.387549 2.972129 2.117645 2.205749 1.105941 2.826999 2.727995 3.104545 2.539289 1.793723 0.000000 6.709494 5.526684 4.164178 2.204445 2.801533 1.105782 5.194948 2.553949 3.115191 2.648056 3.196834 0.000000 7.136162 6.553304 4.616906 2.192111 3.490999 1.103819 5.873888 2.529867 2.529027 3.838301 3.837638 1.784380 0.000000 6.707469 5.522235 4.163425 2.204395 2.800377 1.105786 5.192302 3.115159 2.554753 3.195371 2.646647 1.787680 1.784371 0.000000 1.382266 2.929476 3.558030 5.987163 4.835618 7.329202 2.375009 6.063614 6.060907 5.020607 5.017582 7.543491 8.172933 7.540356 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9896776 0.8143335 0.6479271</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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2211 NPrTT= 10322 LenC2= 2046 LenP2D= 6796.</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= 102 RedAO= T EigKep= 5.81D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15.</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">-1027.95224002238</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.99824061301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046000590630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.05860622668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060365613674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.06791386037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009307633686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08293318895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015019328587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08311436744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181178491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08322204182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107674378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08322660087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004559053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331851820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091917326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331852847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331857724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331866779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331869394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331869502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331869511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.08331869511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1028.08331870</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025263260078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.280415776257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.036483790046e+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=14774723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51220 IEndB=       51220 NGot=  2818572288 MDV=  2804721438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2804721438 LenY=  2804710593</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=   5253 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">-5.85167604e-01 -2.38591229e-01 -2.05077164e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">16 16 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008226012 -0.046326442 -0.000105063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029654 0.021574953 0.000059905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041074598 -0.043710751 0.000202837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006065470 -0.012063212 -0.000037888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021568703 0.016734655 0.000144398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002950390 0.003149898 -0.000026200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024233665 0.029030649 -0.000053947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001358213 -0.003391471 -0.005590764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001343269 -0.003198648 0.005689941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002361698 0.007808097 -0.004073439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002632223 0.007875703 0.003800425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950709 0.004819069 -0.005365365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005339106 -0.002779061 0.000073038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002196 0.005073842 0.005225142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010405655 0.015402718 0.000056981</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046326442</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014456528</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">-1028.09474761024</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477270767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025097434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09476553128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007176398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477448176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008950485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477466012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477467911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477468310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477468324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477468326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477468326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1028.09477468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024864923396e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.269249700082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.983461179917e+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=14774723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51220 IEndB=       51220 NGot=  2818572288 MDV=  2804721438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2804721438 LenY=  2804710593</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=   5253 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="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                     <array dataType="xsd:string" dictRef="x:label" size="102">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="102">-88.116234 -88.063710 -18.831368 -10.033967 -9.967914 -9.911374 -9.899570 -7.718541 -7.665860 -5.741635 -5.736207 -5.728017 -5.689077 -5.682826 -5.676457 -1.008733 -0.761718 -0.721684 -0.676611 -0.643438 -0.553954 -0.523724 -0.451278 -0.438007 -0.412604 -0.391739 -0.386997 -0.347635 -0.343512 -0.336599 -0.319107 -0.304423 -0.299474 -0.253352 -0.224188 -0.204132 -0.084280 -0.028547 0.003382 0.052455 0.078535 0.095909 0.113726 0.114216 0.145392 0.152322 0.165465 0.177848 0.191352 0.215064 0.216038 0.254023 0.264731 0.267778 0.279708 0.310496 0.320141 0.336263 0.339439 0.375145 0.381849 0.434276 0.447463 0.493904 0.522687 0.542511 0.546682 0.567736 0.586477 0.651168 0.706728 0.742662 0.776877 0.806561 0.860141 0.878344 0.930444 0.952964 0.975537 1.029986 1.069974 1.084869 1.100883 1.141061 1.177204 1.297223 1.648177 5.069142 5.091606 5.112532 5.115418 5.157176 5.179364 7.261040 7.384006 22.362391 22.466700 22.577095 22.632594 41.464412 191.484225 191.623420</array>
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                  </module>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T16:56:34.000+02:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O C C C C H H H H H H H H</array>
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                     </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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                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <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">2   S  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <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">3   O  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">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   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="102">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="102">0.74107 1.22732 0.97773 1.00846 1.09081 0.86905 1.78919 1.79662 1.80987 0.21169 0.21071 0.20956 0.59059 0.68358 0.84095 0.34359 0.55561 0.95694 0.74105 1.22735 0.97751 1.00957 1.07254 0.85940 1.80863 1.78979 1.79736 0.20963 0.21314 0.21233 0.82607 0.57794 0.66590 0.88715 0.28866 0.75251 1.13239 0.85932 0.95483 0.87079 0.97402 1.19200 1.25140 0.13429 0.34606 0.44143 1.17426 0.81429 0.72602 0.61043 0.84539 0.88508 0.93940 0.04840 0.12929 0.20761 1.17449 0.81415 0.75444 0.60953 0.72323 0.85990 0.98119 -0.00062 0.10872 0.20702 1.17424 0.81442 0.72374 0.68663 0.87548 0.90664 0.92287 0.15860 0.19821 0.21467 1.17471 0.81404 0.79519 0.59469 0.79384 0.92243 0.74343 0.17106 0.15012 0.27937 0.51183 0.26610 0.51183 0.26615 0.51055 0.25285 0.51053 0.25287 0.51001 0.27551 0.51039 0.25905 0.51001 0.27554 0.49029 0.37349</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.086661 0.083470 -0.156526 -0.380190 -0.232052 -0.675508 -0.438866 0.222062 0.222024 0.236595 0.236608 0.214487 0.230556 0.214452 0.136227</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">-7.62549690e-01 -1.38062562e-01 1.43891857e-03</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">-1.9382 -0.3509 0.0037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9697</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.9432 -63.0641 -58.2228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1997 0.0296 0.0428</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1336 -5.9874 -1.1461 -2.1997 0.0296 0.0428</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.0305 -16.4441 -0.0219 -39.1257 -14.6096 0.1481 -32.7610 -3.1400 0.0692 0.0560</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1654.6688 -481.9342 -85.5277 -15.9967 0.0488 6.9767 1.9977 -0.3251 1.9164 -402.5213 -328.2591 -93.8165 0.6643 -0.1181 2.7734</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">-1028.0947747</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.758E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.747E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3036214,-4.451503,-0.8521183,-1.6354106,0.0220135,0.0318503</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7625497 -0.1380626 0.0014389</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="2.78307322"
                        y3="-1.23306581"
                        z3="0.01386732">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000164433 0.000172259 -0.000007691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000076301 0.000394500 -0.000000414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000518900 -0.000102664 0.000042056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037304 0.000057186 -0.000009016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000118534 0.000433141 -0.000039662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000071847 0.000015748 0.000002249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000432754 -0.000647848 -0.000011402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006807 -0.000097359 -0.000052588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006123 -0.000093118 0.000057743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000051085 -0.000061717 -0.000025569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000044459 -0.000079524 0.000045765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015447 0.000041133 -0.000038185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015924 -0.000067728 -0.000003249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018986 0.000037200 0.000039812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020888 -0.000001208 0.000000150</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.83706495"
                        y3="1.75943907"
                        z3="-0.015931"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.3017616"
                        y3="-0.51100325"
                        z3="0.00315258"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.12559116"
                        y3="-0.60424539"
                        z3="0.00673267"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.92709529"
                        y3="0.34356889"
                        z3="-0.00543419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.45168501"
                        y3="0.18965583"
                        z3="-0.00105207"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.52787252"
                        y3="0.10362675"
                        z3="-0.00069298"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.07360567"
                        y3="-1.26884043"
                        z3="-0.87500668"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.0717005"
                        y3="-1.24827266"
                        z3="0.90349725"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.89369993"
                        y3="0.97923052"
                        z3="-0.90986049"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.89200002"
                        y3="1.00026156"
                        z3="0.88373855"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.53719018"
                        y3="0.82395759"
                        z3="-0.90277504"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.31512188"
                        y3="-0.49794204"
                        z3="0.00904521"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.53417012"
                        y3="0.84638567"
                        z3="0.88476125"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.85668747"
                        y3="-0.36245629"
                        z3="0.00675762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.17219999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000017633</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8OS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.78307"
                        y3="-1.23307"
                        z3="0.01387"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.83707"
                        y3="1.75944"
                        z3="-0.01593"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.30176"
                        y3="-0.5110"
                        z3="0.00315"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.12559"
                        y3="-0.60425"
                        z3="0.00673"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9271"
                        y3="0.34357"
                        z3="-0.00543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.45169"
                        y3="0.18966"
                        z3="-0.00105"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.52787"
                        y3="0.10363"
                        z3="-0.00069"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.07361"
                        y3="-1.26884"
                        z3="-0.87501"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.0717"
                        y3="-1.24827"
                        z3="0.9035"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.8937"
                        y3="0.97923"
                        z3="-0.90986"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8920"
                        y3="1.00026"
                        z3="0.88374"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.53719"
                        y3="0.82396"
                        z3="-0.90278"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.31512"
                        y3="-0.49794"
                        z3="0.00905"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.53417"
                        y3="0.84639"
                        z3="0.88476"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.85669"
                        y3="-0.36246"
                        z3="0.00676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.17219999999998</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/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/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-5131.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=000017633-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000017633</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 32 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 31.9720718 15.9949146 12.0000000 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="15">0 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="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000658 0.000169 0.008008 0.002645</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.708139e-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">417.9438968491</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="2.783073"
                                 y3="-1.233066"
                                 z3="0.013867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.837065"
                                 y3="1.759439"
                                 z3="-0.015931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.301762"
                                 y3="-0.511003"
                                 z3="0.003153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.125591"
                                 y3="-0.604245"
                                 z3="0.006733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.927095"
                                 y3="0.343569"
                                 z3="-0.005434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.451685"
                                 y3="0.189656"
                                 z3="-0.001052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.527873"
                                 y3="0.103627"
                                 z3="-0.000693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.073606"
                                 y3="-1.26884"
                                 z3="-0.875007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.071701"
                                 y3="-1.248273"
                                 z3="0.903497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.8937"
                                 y3="0.979231"
                                 z3="-0.90986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.8920"
                                 y3="1.000262"
                                 z3="0.883739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.53719"
                                 y3="0.823958"
                                 z3="-0.902775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.315122"
                                 y3="-0.497942"
                                 z3="0.009045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.53417"
                                 y3="0.846386"
                                 z3="0.884761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.856687"
                                 y3="-0.362456"
                                 z3="0.006758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.138615 0.000000 2.584259 2.740881 0.000000 4.948783 4.614126 2.429146 0.000000 4.031315 3.105701 1.496815 1.528035 0.000000 6.395042 5.516821 3.818286 1.545595 2.529281 0.000000 1.833709 1.684501 1.371544 3.721416 2.466670 4.980301 0.000000 4.937480 5.020143 2.643455 1.105375 2.161136 2.188632 3.952055 0.000000 4.935636 5.016984 2.643390 1.105379 2.161074 2.188654 3.949953 1.778624 0.000000 4.389327 2.977400 2.117432 2.205696 1.105969 2.827127 2.730803 2.539137 3.104468 0.000000 4.387550 2.972129 2.117645 2.205749 1.105941 2.826999 2.727996 3.104546 2.539290 1.793723 0.000000 6.709494 5.526684 4.164178 2.204446 2.801534 1.105782 5.194949 2.553948 3.115191 2.648056 3.196834 0.000000 7.136162 6.553304 4.616906 2.192111 3.490999 1.103819 5.873889 2.529867 2.529027 3.838301 3.837638 1.784380 0.000000 6.707469 5.522235 4.163425 2.204395 2.800377 1.105786 5.192302 3.115158 2.554753 3.195371 2.646647 1.787679 1.784372 0.000000 1.382266 2.929475 3.558029 5.987162 4.835617 7.329201 2.375008 6.063614 6.060907 5.020606 5.017582 7.543490 8.172932 7.540355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8OS2</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="-2.351125"
                                 y3="-1.251052"
                                 z3="-0.000622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.342883"
                                 y3="1.721212"
                                 z3="-0.000525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.144714"
                                 y3="-0.580846"
                                 z3="0.002351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.569592"
                                 y3="-0.724744"
                                 z3="-0.00093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.391134"
                                 y3="0.247943"
                                 z3="0.002212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.911962"
                                 y3="0.041354"
                                 z3="-0.001298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.068307"
                                 y3="0.05924"
                                 z3="0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.50416"
                                 y3="-1.379404"
                                 z3="0.887323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.501866"
                                 y3="-1.376298"
                                 z3="-0.891297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.371423"
                                 y3="0.893029"
                                 z3="0.900345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.369337"
                                 y3="0.896447"
                                 z3="-0.893374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.011095"
                                 y3="0.682573"
                                 z3="0.894115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.760862"
                                 y3="-0.664175"
                                 z3="-0.004846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.007721"
                                 y3="0.687475"
                                 z3="-0.893554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.40634"
                                 y3="-0.358203"
                                 z3="-0.00181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.17219999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9896776 0.8143336 0.6479271</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= 2211 NPrTT= 10322 LenC2= 2046 LenP2D= 6796.</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= 102 RedAO= T EigKep= 5.81D-03 NBF= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102</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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15.</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">-1027.97591306118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.01745637124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041543310062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.06881422310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051357851860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07693481824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008120595136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09450086814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017566049901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09461103587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110167732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09474804775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137011876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09475710393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009056183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09475737856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477685606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019477502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477694844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477688649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477696259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477697002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477697029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477697032</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">-1028.09477697033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.09477697033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1028.09477697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024864922862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.269249731699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.983461350177e+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=14774891.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       51388 IEndB=       51388 NGot=  2818572288 MDV=  2804721270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2804721270 LenY=  2804710425</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=   5253 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 2818572032 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=14752641.</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= 5253 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 4.95D-15 2.08D-09 XBig12= 2.61D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 4.95D-15 2.08D-09 XBig12= 1.08D+02 2.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 4.95D-15 2.08D-09 XBig12= 1.45D+00 2.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 4.95D-15 2.08D-09 XBig12= 2.17D-03 8.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 4.95D-15 2.08D-09 XBig12= 4.72D-07 1.06D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 4.95D-15 2.08D-09 XBig12= 3.67D-11 1.11D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.95D-15 2.08D-09 XBig12= 4.44D-15 1.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 210 with 48 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 80.61 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">103.611 3.424 93.703 0.036 -0.007 44.514</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">151.723 0.779 228.979 0.095 -0.063 68.000</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">PT178.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T16:57:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-88.11624 -88.06371 -18.83137 -10.03397 -9.96792 -9.91138 -9.89957 -7.71854 -7.66586 -5.74164 -5.73621 -5.72802 -5.68907 -5.68282 -5.67645 -1.00873 -0.76172 -0.72169 -0.67661 -0.64344 -0.55395 -0.52372 -0.45128 -0.43801 -0.41260 -0.39174 -0.38700 -0.34763 -0.34351 -0.33660 -0.31911 -0.30442 -0.29947 -0.25335 -0.22419 -0.20413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.08428 -0.02855 0.00338 0.05246 0.07853 0.09591 0.11373 0.11421 0.14539 0.15232 0.16546 0.17785 0.19135 0.21506 0.21604 0.25402 0.26473 0.26778 0.27971 0.31049 0.32014 0.33626 0.33944 0.37514 0.38185 0.43428 0.44746 0.49390 0.52269 0.54251 0.54669 0.56774 0.58648 0.65116 0.70673 0.74266 0.77688 0.80656 0.86014 0.87834 0.93045 0.95296 0.97554 1.02998 1.06997 1.08487 1.10088 1.14106 1.17720 1.29722 1.64818 5.06913 5.09160 5.11253 5.11543 5.15717 5.17936 7.26104 7.38401 22.36239 22.46670 22.57710 22.63259 41.46441 191.48422 191.62342</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.086669 0.083444 -0.156533 -0.380191 -0.232029 -0.675504 -0.438854 0.222062 0.222025 0.236589 0.236604 0.214487 0.230557 0.214452 0.136223</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">S S O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.222892 0.083444 -0.156533 0.063897 0.241164 -0.016008 -0.438854</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">7.59542932e-01 -1.53963305e-01 -2.71033436e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.03610542e+02 3.42401431e+00 9.37028421e+01 3.64090240e-02 -7.18801490e-03 4.45142052e+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">-5.7225 0.0030 0.0031 0.0037 6.2957 9.1370 62.5126 68.8770 105.4664</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="39">62.3880 68.8262 105.4639 164.9844 220.1788 242.0883 270.8416 320.3909 366.2875 449.1855 525.2014 631.7731 759.4149 833.2085 879.7187 885.4189 935.3696 1007.3762 1048.7239 1133.5236 1138.7654 1194.1935 1225.9617 1278.3127 1305.2290 1369.9220 1396.9482 1467.1129 1477.2075 1480.1910 1489.5503 2461.6994 2982.8883 3001.3972 3010.1434 3050.7876 3069.6913 3088.4924 3090.9635</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">3.4341 1.7500 5.0799 3.4550 1.1107 6.2742 4.1588 1.0596 7.2996 4.7963 10.6915 10.7365 1.0755 2.0036 1.1513 1.6722 2.2140 8.0256 2.8807 2.2171 1.4357 5.8753 1.2686 1.1009 1.3504 1.5210 1.2092 1.0796 1.0542 1.0409 1.0867 1.0378 1.0361 1.0586 1.0585 1.1021 1.1044 1.0990 1.1052</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0079 0.0049 0.0333 0.0554 0.0317 0.2166 0.1797 0.0641 0.5770 0.5702 1.7376 2.5248 0.3654 0.8195 0.5249 0.7724 1.1413 4.7986 1.8667 1.6784 1.0969 4.9367 1.1234 1.0600 1.3554 1.6818 1.3904 1.3691 1.3553 1.3437 1.4205 3.7055 5.4317 5.6186 5.6508 6.0438 6.1316 6.1767 6.2214</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.0414 0.2768 0.4843 5.0261 0.0000 5.9747 3.7831 31.2888 4.6270 8.1091 0.9237 3.6787 7.2934 17.8495 1.6682 14.0062 46.6229 343.2661 3.6138 38.0201 0.4727 357.2908 0.7802 0.0090 4.5727 0.7722 13.2807 3.8316 2.4245 13.8728 19.3731 6.1675 29.0749 2.7488 27.5612 1.1654 0.9195 37.3465 81.3753</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">16 16 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 0.19 0.00 0.00 -0.05 -0.16 0.11 0.11 0.16 -0.11 0.11 -0.09 0.16 -0.38 0.09 -0.16 -0.38 -0.17 0.11 0.13 0.00 0.00 0.44 0.17 -0.11 0.13 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.01 0.05 0.25 0.36 -0.05 -0.25 0.36 -0.04 0.15 -0.15 0.04 -0.15 -0.15 0.03 0.31 -0.36 0.00 0.00 0.08 -0.03 -0.31 -0.36 0.00 0.00 -0.03 -0.15 0.07 0.00 0.19 -0.06 0.00 -0.03 -0.18 0.00 0.07 0.02 0.00 -0.05 -0.14 0.00 -0.09 0.31 0.00 0.01 -0.09 0.00 0.20 0.01 0.00 0.20 0.01 0.00 -0.10 -0.13 0.00 -0.10 -0.13 0.01 -0.23 0.33 0.00 0.07 0.50 0.00 -0.24 0.33 0.00 -0.02 0.22 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.30 0.00 0.00 -0.12 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 0.12 -0.11 0.02 -0.11 0.11 -0.02 -0.11 0.18 0.31 -0.46 -0.19 -0.31 -0.46 -0.09 -0.10 0.16 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0.00 0.00 0.00 -0.01 -0.04 0.06 -0.01 -0.04 -0.06 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.04 -0.18 -0.29 0.66 -0.55 0.00 -0.04 -0.18 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.02 0.28 -0.37 -0.03 -0.28 -0.37 0.01 -0.21 -0.29 -0.01 0.22 -0.29 -0.03 -0.23 -0.30 0.00 0.00 0.01 0.03 0.23 -0.30 0.00 0.00 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="15">16 16 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="15">31.97207 31.97207 15.99491 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
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               </property>
               <property>
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                        z3="-0.000693"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.073606"
                        y3="-1.26884"
                        z3="-0.875007"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.071701"
                        y3="-1.248273"
                        z3="0.903497"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.8937"
                        y3="0.979231"
                        z3="-0.90986"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8920"
                        y3="1.000262"
                        z3="0.883739"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.53719"
                        y3="0.823958"
                        z3="-0.902775"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-4.315122"
                        y3="-0.497942"
                        z3="0.009045"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.53417"
                        y3="0.846386"
                        z3="0.884761"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.856687"
                        y3="-0.362456"
                        z3="0.006758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.17219999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h6H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,5,7,3,1,2/CRV:4.3,7.1/rA:15SS1OCCCC3HHHHHHHH/rB:;;;s3s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
