<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223580</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.43068"
                        y3="-0.60509"
                        z3="-0.44089"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.72996"
                        y3="-2.42598"
                        z3="-0.49365"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.02164"
                        y3="-0.04185"
                        z3="0.81297"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.53171"
                        y3="1.12079"
                        z3="-0.03978"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.20392"
                        y3="-0.99151"
                        z3="0.01391"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82733"
                        y3="1.01774"
                        z3="0.2313"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.89727"
                        y3="-0.57096"
                        z3="1.26222"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.45124"
                        y3="0.34341"
                        z3="1.68665"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.10201"
                        y3="0.76069"
                        z3="-0.90737"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.71296"
                        y3="1.74575"
                        z3="-0.42095"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.19993"
                        y3="1.76705"
                        z3="0.54204"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.79895"
                        y3="1.31946"
                        z3="-0.18623"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.08682"
                        y3="1.7795"
                        z3="-0.0501"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.91946"
                        y3="1.00418"
                        z3="1.32299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
               </bondArray>
               <formula concise="C4H8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.1728</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/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19931.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=000223580.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000223580</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 32 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 31.9720718 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="14">0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 2 3 3 3 3 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">5 6 5 4 5 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.7401 1.8008 1.61 1.5294 1.4863 1.1174 1.1122 1.0989 1.0983 1.0967 1.0997 1.099 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 4 4 4 5 5 7 3 3 3 9 9 10 1 1 2 1 1 1 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">6 5 7 8 7 8 8 9 10 11 10 11 11 2 3 3 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">108.027 111.6817 108.8319 110.2244 110.1661 111.1909 104.4829 111.357 112.1764 110.8168 107.418 107.2018 107.6397 114.9847 121.0269 123.9884 107.4653 112.3744 112.2899 107.9348 107.9021 108.6847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">2 3 12 13 14 9 10 11 9 10 11 9 10 11 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">179.4544 -0.5058 171.5373 52.9423 -69.957 -56.0879 64.3416 -175.3227 65.7533 -173.8172 -53.4815 179.7851 -59.7854 60.5503 -76.0713 103.9722 162.8598 -17.0967 47.511 -132.4454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">65</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1830 NPrTT= 8404 LenC2= 1766 LenP2D= 5995.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 92 RedAO= T EigKep= 3.79D-03 NBF= 92</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 65</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="36">0.00325 0.00431 0.00579 0.02256 0.03925 0.04796 0.05375 0.05524 0.05678 0.09083 0.09724 0.10407 0.12271 0.13695 0.15731 0.15991 0.16036 0.16114 0.16279 0.20571 0.23138 0.24891 0.26182 0.28802 0.29778 0.31904 0.32462 0.33247 0.33656 0.33773 0.33808 0.33880 0.34064 0.34324 0.40617 0.43553</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.73412647D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00350069 0.00000721 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000458 0.00000126 0.00000126</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="55">3.43830 3.58076 3.19014 2.94125 2.86703 2.08552 2.08976 2.08510 2.08777 2.08725 2.08104 2.07803 2.07891 1.85493 1.93906 1.90515 1.91453 1.87905 1.94393 1.88053 1.91920 1.94889 1.92107 1.88454 1.89595 1.89299 2.05813 2.07427 2.14868 1.82929 1.93564 1.92776 1.91383 1.91454 1.93966 3.07918 -0.13003 3.05689 0.99294 -1.16546 -1.02884 1.06275 -3.11695 1.04068 3.13227 -1.04743 3.09744 -1.09416 1.00933 -1.50982 1.56044 2.68819 -0.52473 0.63019 -2.58273</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="55">0.00003 -0.00009 0.00035 -0.00001 0.00009 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 0.00003 0.00003 0.00010 0.00009 -0.00005 0.00000 -0.00003 -0.00004 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00001 0.00008 0.00001 -0.00009 -0.00003 0.00006 0.00007 -0.00004 0.00000 -0.00007 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00004 -0.00004 -0.00002 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="55">0.00008 0.00007 0.00067 0.00024 0.00049 -0.00016 0.00019 0.00020 0.00025 0.00018 0.00017 0.00012 0.00036 0.00003 0.00043 -0.00055 0.00005 0.00002 -0.00006 0.00007 -0.00038 0.00038 -0.00016 -0.00005 0.00023 -0.00002 0.00043 -0.00033 -0.00004 -0.00076 0.00041 0.00047 -0.00035 0.00050 -0.00028 0.00205 0.00276 -0.00160 -0.00096 -0.00122 -0.00080 -0.00087 -0.00075 -0.00086 -0.00092 -0.00080 -0.00106 -0.00112 -0.00100 -0.00425 -0.00348 -0.00385 -0.00308 -0.00392 -0.00315</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="55">-0.00019 -0.00056 0.00018 -0.00028 -0.00013 0.00020 -0.00019 -0.00008 -0.00017 -0.00010 -0.00005 0.00005 -0.00024 0.00029 -0.00004 0.00010 0.00010 -0.00019 -0.00003 0.00007 0.00011 -0.00011 -0.00014 0.00007 0.00007 0.00002 0.00010 0.00029 -0.00037 0.00034 -0.00005 0.00028 -0.00011 -0.00023 -0.00021 0.00148 0.00172 -0.00062 -0.00066 -0.00056 0.00109 0.00117 0.00103 0.00089 0.00097 0.00083 0.00109 0.00117 0.00103 -0.00246 -0.00218 -0.00243 -0.00215 -0.00238 -0.00210</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="55">-0.00010 -0.00049 0.00085 -0.00004 0.00036 0.00004 0.00000 0.00012 0.00009 0.00008 0.00012 0.00017 0.00012 0.00031 0.00039 -0.00045 0.00015 -0.00017 -0.00009 0.00014 -0.00027 0.00027 -0.00030 0.00002 0.00029 0.00000 0.00052 -0.00004 -0.00042 -0.00042 0.00036 0.00075 -0.00045 0.00026 -0.00049 0.00353 0.00448 -0.00222 -0.00162 -0.00177 0.00028 0.00030 0.00028 0.00003 0.00005 0.00002 0.00002 0.00004 0.00002 -0.00671 -0.00566 -0.00628 -0.00523 -0.00629 -0.00525</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="55">3.43820 3.58028 3.19099 2.94121 2.86739 2.08556 2.08976 2.08521 2.08785 2.08733 2.08116 2.07820 2.07904 1.85524 1.93945 1.90470 1.91468 1.87887 1.94384 1.88067 1.91893 1.94916 1.92077 1.88455 1.89624 1.89299 2.05865 2.07422 2.14826 1.82886 1.93600 1.92851 1.91338 1.91481 1.93917 3.08270 -0.12555 3.05467 0.99132 -1.16724 -1.02856 1.06305 -3.11667 1.04070 3.13231 -1.04741 3.09746 -1.09411 1.00935 -1.51653 1.55478 2.68191 -0.52996 0.62389 -2.58798</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">0.000345 0.000062 0.009617 0.003502</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">-8.694474e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 2 3 3 3 3 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">5 6 5 4 5 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.8195 1.8949 1.6881 1.5564 1.5172 1.1036 1.1059 1.1034 1.1048 1.1045 1.1012 1.0996 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 4 4 4 5 5 7 3 3 3 9 9 10 1 1 2 1 1 1 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">6 5 7 8 7 8 8 9 10 11 10 11 11 2 3 3 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">106.2794 111.0999 109.1568 109.6942 107.6614 111.379 107.7462 109.9621 111.6632 110.0694 107.976 108.6298 108.4601 117.9221 118.8468 123.1101 104.8103 110.9039 110.4523 109.6545 109.6953 111.1346</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="19">2 3 12 13 14 9 10 11 9 10 11 9 10 11 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="19">176.4239 -7.45 175.147 56.8914 -66.776 -58.9483 60.8911 -178.5881 59.6263 179.4658 -60.0134 177.47 -62.6905 57.8303 -86.5064 89.4068 154.0218 -30.0649 36.107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.43068"
                                 y3="-0.605091"
                                 z3="-0.440888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.729957"
                                 y3="-2.425978"
                                 z3="-0.493653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.021639"
                                 y3="-0.041846"
                                 z3="0.812971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.53171"
                                 y3="1.120788"
                                 z3="-0.03978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.203918"
                                 y3="-0.991505"
                                 z3="0.013911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.827327"
                                 y3="1.017744"
                                 z3="0.231299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.897271"
                                 y3="-0.570957"
                                 z3="1.262216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.451242"
                                 y3="0.343413"
                                 z3="1.686646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.102012"
                                 y3="0.760691"
                                 z3="-0.907372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.712957"
                                 y3="1.745753"
                                 z3="-0.420951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.199928"
                                 y3="1.767049"
                                 z3="0.542035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.798947"
                                 y3="1.319455"
                                 z3="-0.186228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.086818"
                                 y3="1.779504"
                                 z3="-0.050096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.919462"
                                 y3="1.00418"
                                 z3="1.322989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                        </bondArray>
                        <formula concise="C4H8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.1728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 2.826087 0.000000 2.811277 2.734306 0.000000 3.451855 3.664472 1.529403 0.000000 1.740135 1.609985 1.486276 2.495535 0.000000 1.800766 4.350227 3.094783 3.371533 2.865361 0.000000 3.738581 2.808345 1.117368 2.165832 2.145360 4.178444 0.000000 2.994610 3.535663 1.112243 2.179970 2.154349 2.786509 1.762729 0.000000 3.816134 3.494075 2.184228 1.098922 2.742574 4.099067 2.553883 3.102917 0.000000 3.181516 4.172399 2.193937 1.098285 2.817944 2.721850 3.098838 2.544998 1.770996 0.000000 4.446853 4.562339 2.175746 1.096666 3.445663 4.108138 2.465063 2.528790 1.767236 1.771688 0.000000 2.375054 5.155186 4.177130 4.337684 3.794442 1.099729 5.265559 3.876086 4.985144 3.545461 5.071436 0.000000 2.440748 4.602553 2.916812 2.700130 3.057546 1.099006 4.018907 2.728417 3.455653 1.837896 3.339682 1.778078 0.000000 2.437196 4.699531 3.162968 3.712321 3.194556 1.095655 4.129431 2.487790 4.605003 3.243592 4.261600 1.775001 1.783195 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7949564 1.9482488 1.2462833</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-9.90186 -7.71263 -7.65317 -5.73574 -5.72870 -5.72311 -5.67497 -5.67167 -5.66263 -0.80561 -0.72505 -0.69768 -0.61248 -0.58741 -0.47849 -0.43976 -0.41642 -0.40270 -0.38567 -0.37890 -0.34512 -0.33860 -0.30894 -0.29322 -0.28628 -0.20966 -0.18370</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.08605 0.01766 0.04159 0.08116 0.09147 0.09995 0.12045 0.13328 0.14077 0.16388 0.17129 0.19145 0.20595 0.21997 0.23622 0.24581 0.26373 0.28502 0.29028 0.33782 0.35841 0.38056 0.39316 0.41344 0.44581 0.47196 0.52867 0.56739 0.57937 0.58309 0.59979 0.61269 0.66051 0.77514 0.84642 0.89003 0.90509 0.96181 1.03766 1.05584 1.06529 1.08391 1.10384 1.13232 1.21900 1.34142 5.10532 5.10819 5.12139 5.15642 5.18279 5.23722 7.31850 7.46472 22.42582 22.54258 22.58234 22.64170 191.54567 191.72992</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="92">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="92">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="92">-88.10840 -88.04790 -9.97229 -9.92892 -9.92117 -9.90186 -7.71263 -7.65317 -5.73574 -5.72870 -5.72311 -5.67497 -5.67167 -5.66263 -0.80561 -0.72505 -0.69768 -0.61248 -0.58741 -0.47849 -0.43976 -0.41642 -0.40270 -0.38567 -0.37890 -0.34512 -0.33860 -0.30894 -0.29322 -0.28628 -0.20966 -0.18370 -0.08605 0.01766 0.04159 0.08116 0.09147 0.09995 0.12045 0.13328 0.14077 0.16388 0.17129 0.19145 0.20595 0.21997 0.23622 0.24581 0.26373 0.28502 0.29028 0.33782 0.35841 0.38056 0.39316 0.41344 0.44581 0.47196 0.52867 0.56739 0.57937 0.58309 0.59979 0.61269 0.66051 0.77514 0.84642 0.89003 0.90509 0.96181 1.03766 1.05584 1.06529 1.08391 1.10384 1.13232 1.21900 1.34142 5.10532 5.10819 5.12139 5.15642 5.18279 5.23722 7.31850 7.46472 22.42582 22.54258 22.58234 22.64170 191.54567 191.72992</array>
                     <matrix cols="92"
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                             dictRef="g:orbitalcoeff"
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0.09195 -0.08581 0.12949 -0.05342 0.06367 0.00794 -0.19336 0.04876 0.05236 -0.00894 -0.01230</matrix>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="92">0.74107 1.22731 0.97798 1.00752 1.09254 0.79225 1.79553 1.79555 1.80549 0.21094 0.21069 0.20958 0.66753 0.67357 0.79286 0.41786 0.42291 0.76049 0.74102 1.22739 0.97693 1.00975 1.06215 0.91223 1.80639 1.79389 1.79788 0.21015 0.21259 0.21187 0.79615 0.62910 0.68016 0.78980 0.34615 0.66352 1.17426 0.81421 0.72670 0.59658 0.90623 0.88576 0.88646 0.14363 0.04744 0.11912 1.17423 0.81439 0.72668 0.67746 0.92053 0.88450 0.91175 0.20416 0.15610 0.19450 1.17452 0.81387 0.78137 0.64327 0.86916 0.92881 0.78503 0.19399 0.13890 0.29672 1.17416 0.81434 0.72141 0.82470 0.95244 0.85473 0.94317 0.22977 0.14334 0.23785 0.50372 0.24549 0.50828 0.27721 0.51036 0.24315 0.51742 0.27307 0.51330 0.25284 0.50438 0.22669 0.50907 0.22999 0.50855 0.22146</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1464 -58.3381 -52.3782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8359 -0.2875 -1.5628</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4745 -4.7172 1.2427 -0.8359 -0.2875 -1.5628</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.3310 100.7522 17.6872 -0.4881 38.5510 6.2389 4.7749 29.9378 7.5740 0.6879</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-552.3781 -737.2249 -147.2449 35.0610 -10.0315 49.0303 -66.8304 -20.3266 -59.6876 -219.0200 -117.3003 -145.8618 -20.8803 -4.4621 12.3493</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.4936"
                                 y3="-0.569288"
                                 z3="-0.54676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.884963"
                                 y3="-2.406651"
                                 z3="-0.605623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.975122"
                                 y3="0.035459"
                                 z3="0.800688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.697856"
                                 y3="1.078638"
                                 z3="-0.100391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.206258"
                                 y3="-0.969652"
                                 z3="-0.036207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.957228"
                                 y3="1.029813"
                                 z3="0.357902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.727639"
                                 y3="-0.52141"
                                 z3="1.38513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.311388"
                                 y3="0.556604"
                                 z3="1.515374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.395389"
                                 y3="0.566255"
                                 z3="-0.784768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.98112"
                                 y3="1.654877"
                                 z3="-0.712614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.272035"
                                 y3="1.785866"
                                 z3="0.524205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.950719"
                                 y3="1.297408"
                                 z3="-0.034645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.240741"
                                 y3="1.831974"
                                 z3="0.128983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.022081"
                                 y3="0.853308"
                                 z3="1.441826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4H8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.1728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.006148 0.000000 2.876791 2.819529 0.000000 3.619433 3.614318 1.556442 0.000000 1.819471 1.688147 1.517167 2.534655 0.000000 1.894858 4.562424 3.127856 3.684028 2.972180 0.000000 3.756444 2.868333 1.103610 2.183532 2.129723 4.127921 0.000000 2.962771 3.688970 1.105853 2.192148 2.178971 2.590422 1.784613 0.000000 4.058367 3.339409 2.193758 1.103386 2.776986 4.523921 2.517412 3.103838 0.000000 3.331465 4.064075 2.216447 1.104798 2.818882 3.189138 3.113526 2.572679 1.786187 0.000000 4.568777 4.558254 2.195985 1.104524 3.489180 4.299528 2.522118 2.517466 1.793343 1.792579 0.000000 2.422810 5.362697 4.207437 4.654185 3.886652 1.101238 5.216406 3.686827 5.447765 4.005844 5.275231 0.000000 2.507315 4.798354 2.930649 3.042282 3.157563 1.099646 3.990939 2.440851 3.957073 2.382502 3.535239 1.799045 0.000000 2.501508 4.823928 3.172249 4.033255 3.236242 1.100114 3.994179 2.353406 4.955217 3.781977 4.489001 1.799878 1.814342 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6653816 1.7742840 1.1628148</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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1830 NPrTT= 8404 LenC2= 1756 LenP2D= 5912.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 92 RedAO= T EigKep= 4.67D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-952.791116829919</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.825728343590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034611513671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.924591604269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098863260679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.914675617698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009915986571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.932232461496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017556843798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937279435131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005046973635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937399707509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120272378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937408783633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009076124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937531802871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123019238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937531539775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000263096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937531816687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937531980453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937532002460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937532002972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937532003008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937532003003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.937532003009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-952.937532003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.505396831201e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.975486377573e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.123400474727e+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=10113197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45074 IEndB=       45074 NGot=   939524096 MDV=   930326242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   930326242 LenY=   930317337</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.90145447e-01 1.62945729e+00 6.58703168e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">16 16 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029412094 -0.011173086 -0.020365290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030307089 -0.060550991 -0.019679977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011399661 0.004781928 0.021826711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005161945 0.008924797 -0.005911283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919660 0.025637447 0.019548303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007300860 0.029170716 0.011846725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007157383 0.000009149 -0.006421945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001588137 0.001586014 -0.002925218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194666 -0.003017018 -0.002300387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160908 0.002504573 -0.002065227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002604695 0.003078670 0.003631034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275299 -0.001097754 -0.001266824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001837466 0.000553572 -0.000424196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338065 -0.000408018 0.004507575</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060550991</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014980810</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952194795918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952230953970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036158051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952214761049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016192921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952232774842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018013794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952233391411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000616569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308247018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074855607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308337440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308311548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308345702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308349107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308349457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308349493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952308349494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-952.952308349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.499718717098e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.951386257802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.006547407964e+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=10113197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45074 IEndB=       45074 NGot=   939524096 MDV=   930326242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   930326242 LenY=   930317337</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="92">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92</array>
                     <array dataType="xsd:string" dictRef="x:label" size="92">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="92">-88.113024 -88.055808 -9.984746 -9.937993 -9.923822 -9.904612 -7.713716 -7.657669 -5.736889 -5.730712 -5.724505 -5.680165 -5.676262 -5.667556 -0.778315 -0.711469 -0.680996 -0.609357 -0.584380 -0.472346 -0.434837 -0.409079 -0.398262 -0.387135 -0.370066 -0.342604 -0.336978 -0.310527 -0.289704 -0.280891 -0.211505 -0.186635 -0.096986 -0.011267 0.012230 0.072589 0.086707 0.092003 0.120971 0.131180 0.139077 0.161688 0.171994 0.184679 0.194365 0.204322 0.232823 0.243282 0.254326 0.282667 0.295548 0.313357 0.348668 0.360247 0.400111 0.410239 0.427164 0.440680 0.529694 0.545615 0.571172 0.582876 0.593364 0.619204 0.667571 0.762058 0.827495 0.869768 0.909309 0.975035 0.999740 1.029418 1.061863 1.082779 1.095115 1.147731 1.184087 1.315109 5.102197 5.104939 5.118538 5.151294 5.177638 5.192226 7.284691 7.427249 22.412508 22.523749 22.573533 22.626466 191.502836 191.677425</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="92">121.096127 121.096156 15.957631 15.956316 15.957436 15.957977 18.393085 18.391319 17.453273 17.462754 17.471703 17.451263 17.460764 17.471023 1.742583 1.704284 1.730257 2.015401 1.499514 1.731296 1.068988 1.131596 1.217760 1.053703 1.237898 1.267086 1.386602 1.551002 1.761440 1.492210 1.919404 1.898085 1.832211 2.084562 2.304190 1.141488 1.676600 1.116367 1.100725 0.941547 0.956143 1.101600 1.171518 1.382787 1.298316 1.384594 1.325985 1.369389 1.269193 1.383613 1.292708 1.554384 2.077323 1.994138 1.966324 1.987202 2.093094 1.823211 2.706784 2.731243 2.672838 2.616870 2.622988 2.598946 2.564958 2.628569 3.098503 3.010699 3.093713 3.019357 2.657852 2.686612 2.615033 2.586548 2.610066 2.633159 2.658030 2.664318 13.843282 13.872942 13.854162 13.856800 13.921495 13.898042 29.659490 29.754749 57.405696 57.391947 57.399848 57.378262 495.024046 495.224520</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.499718717098D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT313.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 09:55:29 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S S C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.398331 0.132872 -0.300398 -0.664299 -0.625620 -0.895913 0.250788 0.214514 0.246485 0.209514 0.233865 0.268929 0.260934 0.269998</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-9.90461 -7.71372 -7.65767 -5.73689 -5.73071 -5.72450 -5.68016 -5.67626 -5.66756 -0.77831 -0.71147 -0.68100 -0.60936 -0.58438 -0.47235 -0.43484 -0.40908 -0.39826 -0.38714 -0.37007 -0.34260 -0.33698 -0.31053 -0.28970 -0.28089 -0.21150 -0.18664</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.09699 -0.01127 0.01223 0.07259 0.08671 0.09200 0.12097 0.13118 0.13908 0.16169 0.17199 0.18468 0.19437 0.20432 0.23282 0.24328 0.25433 0.28267 0.29555 0.31336 0.34867 0.36025 0.40011 0.41024 0.42716 0.44068 0.52969 0.54561 0.57117 0.58288 0.59336 0.61920 0.66757 0.76206 0.82749 0.86977 0.90931 0.97503 0.99974 1.02942 1.06186 1.08278 1.09512 1.14773 1.18409 1.31511 5.10220 5.10494 5.11854 5.15129 5.17764 5.19223 7.28469 7.42725 22.41251 22.52375 22.57353 22.62647 191.50284 191.67742</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="92">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="92">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6847 4.1142 1.8853</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5771</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.9245 -57.9684 -52.8256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8648 -0.5304 -1.4928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6483 -4.3956 0.7473 -0.8648 -0.5304 -1.4928</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.9101 97.7470 26.2560 -1.2903 37.9442 9.4547 3.3421 29.3155 10.6018 0.3240</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-623.6571 -718.9095 -169.3346 46.0208 -2.9261 60.6851 -82.9755 -9.8623 -76.4307 -228.2477 -133.4359 -147.2980 -24.9111 -0.2769 17.1569</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">-952.9523083</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.101E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.561E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7124257,-3.2679911,0.5555653,-0.6429922,-0.3943537,-1.1098527</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2693668 1.6186391 0.7417426</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.49360016"
                        y3="-0.56928795"
                        z3="-0.54675996">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000058422 0.000111161 0.000093163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000188385 -0.000275062 -0.000101162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000068835 0.000082079 0.000018874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013500 -0.000017696 0.000028917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000225684 0.000176616 0.000028444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000028034 -0.000203982 -0.000082363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008688 -0.000007843 0.000009778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032786 0.000008534 -0.000015881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009236 -0.000035246 -0.000008447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021505 0.000017443 -0.000010185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001285 0.000002779 0.000037909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009317 0.000023575 -0.000048314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007124 0.000060260 0.000019175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011240 0.000057382 0.000030092</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.88496252"
                        y3="-2.40665107"
                        z3="-0.60562342"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.97512233"
                        y3="0.03545867"
                        z3="0.80068825"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.69785627"
                        y3="1.07863776"
                        z3="-0.10039134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.20625769"
                        y3="-0.96965235"
                        z3="-0.0362068"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95722835"
                        y3="1.02981273"
                        z3="0.35790198"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.72763888"
                        y3="-0.52140952"
                        z3="1.38512963"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.31138799"
                        y3="0.55660401"
                        z3="1.51537399"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.39538947"
                        y3="0.56625496"
                        z3="-0.78476822"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.98112"
                        y3="1.65487699"
                        z3="-0.71261441"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.27203457"
                        y3="1.78586609"
                        z3="0.52420509"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.95071903"
                        y3="1.29740792"
                        z3="-0.03464506"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.24074068"
                        y3="1.83197424"
                        z3="0.12898329"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.0220815"
                        y3="0.85330752"
                        z3="1.44182599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.1728</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223580</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.4936"
                        y3="-0.56929"
                        z3="-0.54676"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.88496"
                        y3="-2.40665"
                        z3="-0.60562"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.97512"
                        y3="0.03546"
                        z3="0.80069"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.69786"
                        y3="1.07864"
                        z3="-0.10039"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.20626"
                        y3="-0.96965"
                        z3="-0.03621"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95723"
                        y3="1.02981"
                        z3="0.3579"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.72764"
                        y3="-0.52141"
                        z3="1.38513"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.31139"
                        y3="0.5566"
                        z3="1.51537"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.39539"
                        y3="0.56626"
                        z3="-0.78477"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.98112"
                        y3="1.65488"
                        z3="-0.71261"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.27204"
                        y3="1.78587"
                        z3="0.52421"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.95072"
                        y3="1.29741"
                        z3="-0.03465"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.24074"
                        y3="1.83197"
                        z3="0.12898"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.02208"
                        y3="0.85331"
                        z3="1.44183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <formula concise="C4H8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.1728</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/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20304.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=000223580-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000223580</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 32 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 31.9720718 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="14">0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000382 0.000119 0.015337 0.005144</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.210807e-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">347.8073465525</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">32</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.4936"
                                 y3="-0.569288"
                                 z3="-0.54676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.884963"
                                 y3="-2.406651"
                                 z3="-0.605623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.975122"
                                 y3="0.035459"
                                 z3="0.800688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.697856"
                                 y3="1.078638"
                                 z3="-0.100391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.206258"
                                 y3="-0.969652"
                                 z3="-0.036207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.957228"
                                 y3="1.029813"
                                 z3="0.357902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.727639"
                                 y3="-0.52141"
                                 z3="1.38513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.311388"
                                 y3="0.556604"
                                 z3="1.515374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.395389"
                                 y3="0.566255"
                                 z3="-0.784768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.98112"
                                 y3="1.654877"
                                 z3="-0.712614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.272035"
                                 y3="1.785866"
                                 z3="0.524205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.950719"
                                 y3="1.297408"
                                 z3="-0.034645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.240741"
                                 y3="1.831974"
                                 z3="0.128983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.022081"
                                 y3="0.853308"
                                 z3="1.441826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4H8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.1728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.006149 0.000000 2.876790 2.819528 0.000000 3.619433 3.614318 1.556442 0.000000 1.819471 1.688147 1.517166 2.534655 0.000000 1.894858 4.562424 3.127855 3.684027 2.972180 0.000000 3.756444 2.868333 1.103611 2.183532 2.129723 4.127921 0.000000 2.962771 3.688970 1.105853 2.192147 2.178971 2.590422 1.784613 0.000000 4.058367 3.339409 2.193758 1.103386 2.776985 4.523920 2.517412 3.103837 0.000000 3.331465 4.064075 2.216446 1.104798 2.818881 3.189138 3.113526 2.572679 1.786186 0.000000 4.568777 4.558254 2.195985 1.104524 3.489180 4.299528 2.522118 2.517467 1.793343 1.792579 0.000000 2.422811 5.362698 4.207437 4.654184 3.886652 1.101238 5.216406 3.686827 5.447765 4.005844 5.275231 0.000000 2.507314 4.798354 2.930649 3.042282 3.157563 1.099645 3.990940 2.440851 3.957073 2.382502 3.535240 1.799044 0.000000 2.501509 4.823928 3.172249 4.033254 3.236242 1.100114 3.994179 2.353406 4.955216 3.781976 4.489000 1.799878 1.814342 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.973742"
                                 y3="-1.12374"
                                 z3="-0.254597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.005084"
                                 y3="-0.813395"
                                 z3="0.004653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.264949"
                                 y3="1.305095"
                                 z3="0.663189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.2203"
                                 y3="2.28036"
                                 z3="-0.548989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.476433"
                                 y3="-0.125824"
                                 z3="0.205434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.495556"
                                 y3="-0.092181"
                                 z3="0.204159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.112689"
                                 y3="1.576715"
                                 z3="1.315506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.662723"
                                 y3="1.405546"
                                 z3="1.256691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.163067"
                                 y3="2.216574"
                                 z3="-1.11871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.610382"
                                 y3="2.039016"
                                 z3="-1.236229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.091254"
                                 y3="3.318783"
                                 z3="-0.195439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.353209"
                                 y3="-0.676559"
                                 z3="-0.164158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.472006"
                                 y3="0.88624"
                                 z3="-0.297198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.566919"
                                 y3="0.023149"
                                 z3="1.295881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4H8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.1728</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6653821 1.7742840 1.1628148</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 1830 NPrTT= 8404 LenC2= 1756 LenP2D= 5912.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 92 RedAO= T EigKep= 4.67D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-952.808312074995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.834724136074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026412061079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.944058598271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109334462197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.947564429656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003505831385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.951968678586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004404248930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952256601032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287922446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952421503262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164902230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952438757770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017254508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952439368399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250742886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000188625513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250862951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250847399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250865284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250866870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250866980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250867005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-952.952250867007</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">-952.952250867</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.499719949766e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.951386594484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.006550020883e+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=10113349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45226 IEndB=       45226 NGot=   402653184 MDV=   393455178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   393455178 LenY=   393446273</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652948 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=10088173.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 4.27D-15 2.22D-09 XBig12= 4.05D+02 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 4.27D-15 2.22D-09 XBig12= 1.74D+02 2.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 4.27D-15 2.22D-09 XBig12= 9.46D-01 1.69D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 4.27D-15 2.22D-09 XBig12= 3.65D-04 2.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 4.27D-15 2.22D-09 XBig12= 2.13D-08 2.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.27D-15 2.22D-09 XBig12= 1.09D-12 1.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.27D-15 2.22D-09 XBig12= 2.32D-16 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 194 with 45 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 78.28 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">115.804 -5.722 71.547 -0.491 4.431 47.498</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">285.697 -22.539 118.017 0.210 14.834 74.893</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">PT178.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 09:56:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-88.11302 -88.05580 -9.98474 -9.93799 -9.92382 -9.90461 -7.71371 -7.65766 -5.73688 -5.73071 -5.72450 -5.68016 -5.67626 -5.66755 -0.77831 -0.71146 -0.68099 -0.60935 -0.58438 -0.47234 -0.43483 -0.40908 -0.39826 -0.38713 -0.37006 -0.34260 -0.33697 -0.31053 -0.28970 -0.28089 -0.21150 -0.18663</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.09698 -0.01127 0.01223 0.07258 0.08671 0.09199 0.12097 0.13117 0.13907 0.16169 0.17199 0.18468 0.19436 0.20432 0.23281 0.24327 0.25433 0.28266 0.29554 0.31335 0.34865 0.36025 0.40004 0.41023 0.42718 0.44068 0.52970 0.54559 0.57116 0.58289 0.59339 0.61920 0.66752 0.76207 0.82747 0.86976 0.90932 0.97504 0.99976 1.02942 1.06186 1.08278 1.09512 1.14773 1.18409 1.31510 5.10217 5.10494 5.11855 5.15131 5.17762 5.19220 7.28468 7.42724 22.41251 22.52375 22.57354 22.62647 191.50284 191.67743</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">S S C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.305711 0.083926 -0.322374 -0.645112 -0.521006 -0.862168 0.251233 0.221165 0.244706 0.213954 0.226393 0.265227 0.267948 0.270397</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">S S C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">0.305711 0.083926 0.150024 0.039941 -0.521006 -0.058596</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.37062826e+00 1.13339634e+00 2.81411934e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.15803983e+02 -5.72159623e+00 7.15466339e+01 -4.90584453e-01 4.43080444e+00 4.74978651e+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">-17.9869 -17.0134 -11.6314 0.0020 0.0021 0.0025 65.4253 100.0168 175.0961</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="36">65.3199 99.9150 175.0802 190.5357 207.7354 229.9720 311.5203 366.7777 513.7167 581.7786 634.1896 768.3666 870.6413 948.4034 951.7863 975.2487 1032.7153 1120.9380 1178.4433 1253.1428 1289.4371 1332.4012 1383.8246 1448.1485 1451.3847 1466.8515 1473.2836 1485.7883 2988.0534 3006.7017 3015.2220 3068.0013 3090.0603 3100.5087 3136.3982 3143.6242</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">3.6984 3.0131 1.1652 1.5453 1.4983 3.3996 7.4736 2.6711 6.8396 4.4662 7.4454 1.4185 2.0399 1.2975 1.6650 1.4070 2.0864 1.8607 3.6476 1.2111 1.3825 1.1337 1.1938 1.0614 1.0544 1.0425 1.0649 1.0681 1.0344 1.0605 1.0283 1.1000 1.1004 1.1018 1.1032 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0093 0.0177 0.0210 0.0331 0.0381 0.1059 0.4273 0.2117 1.0635 0.8906 1.7643 0.4934 0.9110 0.6876 0.8887 0.7885 1.3110 1.3775 2.9845 1.1206 1.3543 1.1858 1.3470 1.3115 1.3087 1.3216 1.3619 1.3893 5.4413 5.6488 5.5082 6.1003 6.1904 6.2403 6.3942 6.4386</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.2981 1.1237 0.0393 0.0295 0.3850 0.1113 0.2419 1.0453 11.5249 8.9275 0.0176 10.5425 111.3335 9.6160 20.8263 8.2090 18.1097 25.9806 38.8488 21.2668 5.2994 0.2382 11.2462 18.7432 16.7127 9.2253 6.4150 15.8437 29.1094 22.4455 17.3909 1.7233 35.3172 23.5324 7.6780 12.7828</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">16 16 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">-0.02 -0.10 0.14 -0.02 0.09 -0.11 -0.07 -0.01 0.03 0.27 0.04 0.06 -0.05 0.00 0.01 -0.06 -0.03 -0.14 -0.20 -0.08 0.22 -0.19 0.04 -0.17 0.39 0.00 0.27 0.40 0.12 -0.14 0.25 0.04 0.06 -0.03 -0.07 -0.14 0.00 -0.10 -0.29 -0.16 0.14 -0.17 0.01 -0.03 0.11 0.03 -0.03 -0.05 0.05 -0.03 0.03 -0.21 0.01 0.07 0.04 -0.02 0.00 0.04 0.16 -0.23 0.14 0.01 -0.10 0.14 -0.09 0.19 -0.30 0.09 -0.09 -0.30 -0.01 0.18 -0.22 -0.01 0.12 0.04 0.22 -0.32 0.23 0.11 -0.31 -0.13 0.27 -0.25 0.01 0.00 0.00 -0.01 -0.03 0.01 0.02 0.02 -0.02 -0.01 0.08 0.03 0.00 0.02 -0.03 -0.01 -0.03 -0.02 0.03 -0.01 -0.02 0.03 0.01 0.00 -0.05 0.06 -0.04 -0.08 0.17 0.08 0.08 0.06 0.10 -0.02 -0.32 0.48 -0.30 -0.24 -0.43 0.26 0.42 -0.05 -0.02 0.01 -0.03 0.03 0.04 -0.01 -0.05 -0.06 0.05 -0.02 -0.13 -0.01 0.00 -0.04 0.04 0.05 0.10 0.02 -0.09 -0.01 0.08 -0.08 -0.07 -0.01 0.16 0.12 0.25 0.25 -0.43 -0.22 -0.43 -0.14 -0.11 -0.01 0.00 0.31 -0.05 -0.01 -0.20 0.24 0.34 0.00 -0.01 0.00 -0.02 0.01 0.07 -0.01 -0.01 -0.04 0.06 0.01 -0.13 -0.01 -0.02 -0.03 0.06 0.01 0.04 -0.01 0.02 -0.03 0.03 0.00 0.02 0.07 -0.18 -0.57 -0.28 -0.29 0.14 0.26 0.54 -0.04 -0.08 -0.01 0.00 0.10 -0.02 -0.01 -0.10 0.08 0.13 -0.02 0.05 0.13 0.03 -0.02 -0.04 -0.06 0.10 0.06 0.12 0.00 -0.13 -0.03 0.05 0.06 0.14 -0.19 -0.15 -0.10 0.14 0.14 0.04 0.12 0.09 0.14 0.03 -0.09 0.01 0.06 -0.39 -0.02 -0.17 -0.08 -0.23 -0.01 -0.39 -0.13 -0.40 -0.17 -0.14 -0.30 -0.12 -0.11 0.22 -0.02 -0.02 -0.27 -0.08 -0.07 -0.15 0.14 0.11 -0.02 -0.01 -0.03 -0.11 0.12 0.15 0.33 0.01 -0.01 -0.20 0.18 0.16 -0.20 0.20 0.01 0.00 -0.20 0.03 -0.01 -0.05 -0.04 0.06 0.05 -0.21 0.23 0.12 0.06 0.40 0.00 -0.02 0.39 0.04 -0.01 0.04 0.09 0.04 0.08 -0.09 -0.02 -0.25 -0.05 -0.04 -0.03 0.01 0.00 0.08 0.00 -0.02 -0.03 0.03 0.02 -0.53 0.09 0.27 -0.46 -0.24 -0.35 -0.04 -0.17 0.01 -0.08 0.22 -0.02 0.19 0.01 0.05 0.04 -0.05 -0.03 -0.11 0.04 0.03 -0.10 0.00 0.02 0.12 0.13 0.09 -0.13 0.07 0.07 0.05 -0.25 -0.07 0.02 -0.18 0.09 -0.10 0.03 -0.47 0.03 -0.02 0.00 0.15 -0.48 -0.13 0.12 -0.32 0.05 0.02 -0.13 0.09 0.04 -0.15 0.06 0.00 -0.20 0.14 0.17 -0.17 -0.09 -0.10 -0.02 0.01 -0.09 -0.05 0.00 -0.05 -0.10 -0.01 0.04 -0.05 0.02 -0.02 0.19 0.21 0.00 -0.06 0.04 0.10 0.28 -0.30 -0.03 0.02 0.01 -0.10 0.16 0.32 -0.11 -0.03 0.10 -0.02 -0.37 0.04 0.01 -0.37 0.14 0.03 0.10 -0.45 -0.13 0.14 0.04 0.08 0.01 0.01 0.03 0.03 0.02 0.24 -0.14 -0.06 -0.04 0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.48 0.31 0.14 0.04 -0.03 -0.06 0.03 0.00 0.01 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 -0.02 0.05 -0.46 0.29 0.14 -0.20 0.28 0.08 -0.19 0.24 0.16 -0.01 -0.01 -0.01 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.03 -0.02 0.01 0.10 0.03 0.03 0.01 0.00 0.00 -0.27 0.05 0.42 -0.21 -0.12 -0.53 -0.16 0.24 -0.32 -0.17 -0.17 0.30 -0.15 -0.08 0.12 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 -0.06 0.02 0.00 0.00 -0.04 -0.08 -0.04 -0.08 0.02 0.21 0.12 0.05 0.00 -0.02 0.00 0.05 0.37 -0.31 0.12 -0.34 0.15 0.15 -0.11 0.33 0.12 0.33 -0.30 0.21 -0.15 0.31 -0.08 0.07 0.03 0.06 -0.02 -0.01 0.00 0.03 0.00 0.00 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.04 -0.05 0.01 -0.06 0.04 -0.03 0.03 0.01 0.00 0.03 -0.11 0.01 0.03 -0.07 0.00 0.17 -0.05 -0.01 0.06 0.01 -0.02 0.01 0.06 -0.02 -0.11 0.18 -0.12 -0.01 0.24 -0.38 0.26 0.33 0.55 -0.44 -0.02 -0.01 -0.02 0.01 -0.04 0.02 0.00 0.03 -0.07 0.08 -0.03 0.12 -0.07 0.09 -0.06 0.00 0.03 0.08 -0.03 -0.01 -0.03 0.12 0.02 -0.38 0.12 0.03 -0.16 0.04 0.06 -0.04 -0.12 0.06 0.24 -0.38 0.24 -0.28 0.03 -0.49 0.19 0.16 0.05 -0.26 0.01 0.01 0.03 0.02 -0.01 0.01 0.00 0.02 -0.07 0.05 -0.01 0.07 -0.05 0.02 -0.02 0.00 -0.06 -0.09 -0.06 -0.02 -0.08 0.10 0.00 -0.19 0.05 0.00 -0.04 -0.03 0.02 0.00 -0.07 0.01 0.11 -0.17 -0.51 0.42 0.22 0.41 -0.04 0.08 0.45 0.00 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.20 0.02 -0.02 -0.20 -0.02 0.08 -0.04 0.01 0.01 0.00 0.05 0.02 0.07 -0.04 0.20 0.11 0.03 0.47 -0.23 -0.12 0.42 -0.18 -0.04 -0.25 0.52 0.06 -0.05 -0.01 -0.08 0.02 0.01 -0.03 -0.03 0.00 0.01 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               <property>
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                        id="a2"
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                        y3="0.035459"
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                        z3="1.515374"/>
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                        id="a12"
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                        id="a13"
                        x3="-1.240741"
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                        id="a14"
                        x3="-2.022081"
                        y3="0.853308"
                        z3="1.441826"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.1728</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8S2/c1-3-4(5)6-2/h3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,6,3,5,2,1/CRV:4.3,5.1/rA:14SS1CCC3CHHHHHHHH/rB:;;s3;s1s2s3;s1;s3;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
