<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070716</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.8834"
                        y3="0.2055"
                        z3="-0.0258"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0586"
                        y3="1.5351"
                        z3="-0.2101"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7696"
                        y3="0.4024"
                        z3="1.1020"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.3638"
                        y3="-0.2036"
                        z3="-1.3290"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4863"
                        y3="-0.8372"
                        z3="0.4773"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7038"
                        y3="-0.1530"
                        z3="-0.1310"/>
                  <atom elementType="C" id="a7" x3="1.4470" y3="1.3310" z3="0.0717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3210"
                        y3="-2.2802"
                        z3="0.0448"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.5364"
                        y3="-0.7761"
                        z3="1.5711"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.7552"
                        y3="-0.3659"
                        z3="-1.2060"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.6437"
                        y3="-0.4771"
                        z3="0.3250"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.6364"
                        y3="1.6340"
                        z3="1.1065"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.0510"
                        y3="1.9468"
                        z3="-0.5999"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.2651"
                        y3="-2.3732"
                        z3="-1.0449"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1644"
                        y3="-2.8859"
                        z3="0.3916"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5985"
                        y3="-2.7055"
                        z3="0.4601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.106</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/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/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-14442.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=000070716.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070716</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">2 3 4 5 7 6 8 9 7 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.6399 1.4478 1.4479 1.7934 1.4313 1.5233 1.5155 1.0967 1.5196 1.0971 1.0938 1.0948 1.0932 1.0951 1.0947 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 2 2 3 3 4 1 1 1 1 6 6 8 5 5 5 7 7 10 2 2 2 6 6 12 5 5 5 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 4 5 4 5 5 7 6 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">109.2019 108.5735 93.6814 122.4432 109.1495 109.9749 114.8007 103.7243 112.9691 106.397 113.6339 109.6792 110.0405 104.4949 109.9728 112.7821 109.1552 112.2694 108.1041 106.0757 108.3274 109.5519 111.5387 112.0108 109.2205 111.7414 110.6332 110.6839 107.9126 107.5524 108.1746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 5 5 5 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">7 7 7 6 8 9 6 8 9 6 8 9 6 12 13 7 10 11 7 10 11 7 10 11 14 15 16 14 15 16 14 15 16 2 12 13 2 12 13 2 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">112.0488 -112.2006 0.3032 -24.3217 -147.8069 91.3499 -136.1129 100.4019 -20.4413 86.9626 -36.5225 -157.3658 24.1593 -95.7048 145.2398 40.1605 -76.8762 162.377 163.2092 46.1726 -74.5743 -73.1653 169.798 49.0512 61.1007 -178.636 -58.7408 -56.7223 63.5409 -176.5638 179.8492 -59.8876 60.0077 -41.0188 76.7271 -160.501 76.5803 -165.6738 -42.9019 -163.5706 -45.8247 76.9472</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">99</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2346 NPrTT= 11516 LenC2= 2295 LenP2D= 8258.</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= 104 RedAO= T EigKep= 4.08D-03 NBF= 104</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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 12 out of a maximum of 99</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="42">0.00131 0.00421 0.00758 0.02944 0.03314 0.03552 0.05103 0.05327 0.05543 0.05627 0.05857 0.06564 0.07314 0.07797 0.08094 0.09523 0.10208 0.11636 0.11758 0.13304 0.14904 0.15997 0.16052 0.16329 0.16756 0.18924 0.20477 0.22925 0.29266 0.30635 0.31985 0.32709 0.34062 0.34110 0.34249 0.34308 0.34321 0.34444 0.34641 0.35850 0.51361 0.96383</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.33248955D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00124108 0.00000100</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000215 0.00000196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="89">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="89">3.62897 3.05662 3.05070 3.82843 2.78337 2.88800 2.87615 2.08510 2.93636 2.08738 2.09032 2.09511 2.08486 2.08635 2.09128 2.08412 1.92645 1.87186 1.60337 2.09973 1.92452 1.97202 1.84120 1.78465 1.87113 1.72962 2.05523 1.97301 1.99984 1.90895 1.91716 1.91707 1.91180 1.91312 1.89568 1.90270 1.93200 1.83227 1.94274 1.93685 1.91435 1.94011 1.90479 1.95610 1.88652 1.88759 1.88672 1.64042 -2.32558 -0.32215 -0.15907 -2.33170 1.86786 -2.12335 1.98720 -0.09643 1.75451 -0.41812 -2.50175 0.73332 -1.40924 2.80951 0.59116 -1.50765 2.69152 2.63589 0.53708 -1.54693 -1.25124 2.93314 0.84913 0.97207 3.05123 -1.14261 -1.02562 1.05354 -3.14031 2.87256 -1.33147 0.75787 -0.92151 1.21460 -2.93121 1.18057 -2.96650 -0.82913 -3.02429 -0.88818 1.24920</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="89">-0.00010 0.00002 0.00003 0.00008 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="89">0.00005 0.00016 0.00023 0.00003 -0.00031 -0.00008 -0.00001 0.00003 0.00017 0.00004 -0.00001 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00013 0.00008 0.00006 -0.00006 0.00047 -0.00041 0.00034 -0.00016 0.00001 0.00009 0.00012 -0.00011 0.00002 -0.00004 -0.00010 0.00007 0.00001 0.00009 -0.00003 0.00023 -0.00015 0.00021 -0.00016 0.00000 -0.00011 0.00002 -0.00006 -0.00004 -0.00003 0.00006 0.00004 0.00216 0.00205 0.00165 -0.00154 -0.00160 -0.00167 -0.00151 -0.00157 -0.00164 -0.00150 -0.00156 -0.00163 -0.00139 -0.00125 -0.00116 0.00099 0.00106 0.00112 0.00096 0.00103 0.00108 0.00100 0.00108 0.00113 -0.00052 -0.00058 -0.00059 -0.00040 -0.00046 -0.00047 -0.00040 -0.00046 -0.00047 0.00018 0.00005 -0.00021 0.00005 -0.00009 -0.00035 0.00007 -0.00006 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="89">-0.00055 -0.00003 -0.00002 0.00012 0.00001 0.00013 0.00003 -0.00001 -0.00006 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00006 -0.00007 0.00020 -0.00006 0.00030 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00009 -0.00011 0.00017 -0.00012 -0.00007 -0.00004 0.00017 -0.00005 0.00019 0.00002 -0.00009 -0.00008 0.00001 -0.00009 -0.00001 0.00009 0.00002 -0.00003 0.00002 0.00052 0.00041 0.00033 -0.00034 -0.00031 -0.00039 -0.00031 -0.00028 -0.00036 -0.00037 -0.00033 -0.00042 -0.00023 -0.00021 -0.00033 0.00024 0.00029 0.00005 0.00018 0.00023 -0.00001 0.00027 0.00032 0.00008 -0.00068 -0.00072 -0.00064 -0.00063 -0.00066 -0.00059 -0.00067 -0.00070 -0.00062 0.00011 0.00026 0.00016 0.00021 0.00036 0.00026 0.00035 0.00050 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="89">-0.00051 0.00013 0.00021 0.00015 -0.00029 0.00005 0.00002 0.00002 0.00011 -0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00016 0.00009 -0.00001 -0.00012 0.00067 -0.00046 0.00064 -0.00018 -0.00002 0.00009 0.00011 -0.00015 0.00011 -0.00015 0.00008 -0.00005 -0.00006 0.00005 0.00014 0.00017 0.00005 0.00023 -0.00025 -0.00008 -0.00010 -0.00007 -0.00006 0.00005 -0.00001 0.00003 0.00006 0.00267 0.00246 0.00199 -0.00188 -0.00190 -0.00206 -0.00183 -0.00185 -0.00201 -0.00187 -0.00189 -0.00205 -0.00162 -0.00146 -0.00150 0.00123 0.00135 0.00117 0.00113 0.00126 0.00107 0.00127 0.00139 0.00121 -0.00121 -0.00130 -0.00124 -0.00103 -0.00112 -0.00106 -0.00106 -0.00116 -0.00109 0.00029 0.00031 -0.00005 0.00026 0.00027 -0.00009 0.00042 0.00044 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="89">3.62846 3.05675 3.05091 3.82858 2.78308 2.88805 2.87617 2.08512 2.93647 2.08737 2.09030 2.09515 2.08487 2.08636 2.09127 2.08412 1.92629 1.87195 1.60336 2.09961 1.92519 1.97156 1.84184 1.78448 1.87111 1.72971 2.05534 1.97286 1.99995 1.90880 1.91724 1.91701 1.91174 1.91317 1.89582 1.90288 1.93205 1.83250 1.94249 1.93677 1.91425 1.94004 1.90473 1.95615 1.88651 1.88763 1.88678 1.64309 -2.32312 -0.32016 -0.16094 -2.33360 1.86580 -2.12518 1.98535 -0.09844 1.75265 -0.42000 -2.50380 0.73170 -1.41070 2.80801 0.59238 -1.50630 2.69269 2.63702 0.53834 -1.54586 -1.24997 2.93454 0.85034 0.97087 3.04993 -1.14385 -1.02665 1.05241 -3.14137 2.87150 -1.33262 0.75678 -0.92122 1.21491 -2.93126 1.18083 -2.96623 -0.82921 -3.02387 -0.88774 1.24928</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">0.000103 0.000019 0.004085 0.001241</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.613830e-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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">2 3 4 5 7 6 8 9 7 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.9204 1.6175 1.6144 2.0259 1.4729 1.5283 1.522 1.1034 1.5539 1.1046 1.1061 1.1087 1.1033 1.104 1.1067 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 2 2 3 3 4 1 1 1 1 6 6 8 5 5 5 7 7 10 2 2 2 6 6 12 5 5 5 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 4 5 4 5 5 7 6 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">110.3776 107.2497 91.8661 120.3058 110.2672 112.9884 105.4931 102.2532 107.2079 99.1001 117.7559 113.045 114.5823 109.3747 109.8454 109.8397 109.5381 109.6139 108.6142 109.0167 110.6952 104.9813 111.3107 110.9734 109.6843 111.1604 109.1365 112.0765 108.0897 108.1512 108.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 5 5 5 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">7 7 7 6 8 9 6 8 9 6 8 9 6 12 13 7 10 11 7 10 11 7 10 11 14 15 16 14 15 16 14 15 16 2 12 13 2 12 13 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">93.989 -133.2462 -18.4576 -9.1138 -133.5963 107.0202 -121.6591 113.8584 -5.5251 100.5263 -23.9563 -143.3397 42.0163 -80.7436 160.9729 33.8707 -86.3819 154.213 151.0251 30.7725 -88.6326 -71.6906 168.0567 48.6516 55.6958 174.8226 -65.4669 -58.7636 60.3632 -179.9263 164.5856 -76.2876 43.4229 -52.7987 69.5914 -167.9458 67.6417 -169.9682 -47.5054 -173.279 -50.8889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.8834"
                                 y3="0.2055"
                                 z3="-0.0258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0586"
                                 y3="1.5351"
                                 z3="-0.2101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.7696"
                                 y3="0.4024"
                                 z3="1.1020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.3638"
                                 y3="-0.2036"
                                 z3="-1.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4863"
                                 y3="-0.8372"
                                 z3="0.4773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7038"
                                 y3="-0.1530"
                                 z3="-0.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.4470" y3="1.3310" z3="0.0717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3210"
                                 y3="-2.2802"
                                 z3="0.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.5364"
                                 y3="-0.7761"
                                 z3="1.5711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.7552"
                                 y3="-0.3659"
                                 z3="-1.2060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.6437"
                                 y3="-0.4771"
                                 z3="0.3250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.6364"
                                 y3="1.6340"
                                 z3="1.1065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.0510"
                                 y3="1.9468"
                                 z3="-0.5999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.2651"
                                 y3="-2.3732"
                                 z3="-1.0449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.1644"
                                 y3="-2.8859"
                                 z3="0.3916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.5985"
                                 y3="-2.7055"
                                 z3="0.4601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.106</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  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="104">0.74094 1.22753 0.97481 1.00718 1.17243 0.31795 1.80028 1.79820 1.80073 0.20812 0.20863 0.20700 0.75134 0.73064 0.76347 0.38701 0.44761 0.22092 1.13232 0.85934 0.93759 0.92743 0.99916 1.13309 1.32602 0.22253 0.38984 0.47022 1.13257 0.85899 0.96372 1.00992 1.15768 1.20405 1.03755 0.37729 0.45013 0.34075 1.13257 0.85900 0.96284 1.01214 1.22583 1.17774 0.99578 0.43414 0.43392 0.29551 1.17420 0.81402 0.72012 0.65315 0.84403 0.89396 0.94632 0.06577 0.07307 0.22353 1.17421 0.81423 0.72576 0.61053 0.89855 0.86421 0.93951 0.17103 0.04401 0.20469 1.17434 0.81421 0.74810 0.59841 0.71016 0.92625 0.98200 0.04597 0.08585 0.20205 1.17417 0.81435 0.72414 0.68747 0.94391 0.84976 0.94481 0.21560 0.10271 0.20515 0.50990 0.17512 0.51246 0.23206 0.51224 0.23442 0.51898 0.25697 0.51582 0.23181 0.50824 0.23948 0.51061 0.25966 0.51128 0.24214</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5191 0.5816 -1.3861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3252 3.0936 -2.7685 2.5191 0.5816 -1.3861</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.8816 -4.9448 2.7835 7.7039 3.9602 -2.8389 15.8707 0.9965 0.9840 2.6980</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-527.2370 -494.1987 -199.3017 8.5636 8.3470 9.2626 -1.2944 -2.7444 -0.2973 -155.1936 -133.8208 -112.7178 -9.7870 -0.0914 3.1124</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.986625"
                                 y3="0.209698"
                                 z3="-0.002452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.163416"
                                 y3="1.632907"
                                 z3="-0.585275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.815956"
                                 y3="0.658114"
                                 z3="1.311863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.762315"
                                 y3="-0.343186"
                                 z3="-1.305825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.594938"
                                 y3="-0.941481"
                                 z3="0.524614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.774021"
                                 y3="-0.152612"
                                 z3="-0.043751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.467766"
                                 y3="1.36814"
                                 z3="0.045592">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
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                                 y3="-2.335897"
                                 z3="-0.030297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.51076"
                                 y3="-0.861854"
                                 z3="1.621898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.940203"
                                 y3="-0.434623"
                                 z3="-1.098732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.690799"
                                 y3="-0.381173"
                                 z3="0.53144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.472778"
                                 y3="1.719059"
                                 z3="1.097261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.193913"
                                 y3="1.952539"
                                 z3="-0.544636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.167913"
                                 y3="-2.305624"
                                 z3="-1.120165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.22992"
                                 y3="-2.968374"
                                 z3="0.15861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.529607"
                                 y3="-2.818533"
                                 z3="0.443254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.106</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 1.920366 0.000000 1.617495 2.909857 0.000000 1.614360 2.851768 2.803170 0.000000 2.025919 2.836466 2.998478 3.043863 0.000000 2.784626 2.464828 3.922104 3.759631 1.528264 0.000000 2.714467 1.472895 3.590321 3.897228 2.515083 1.553854 0.000000 2.871448 4.011383 3.926942 3.166174 1.521993 2.611231 3.872174 0.000000 2.455381 3.349044 2.796432 3.742652 1.103385 2.207542 2.893696 2.220617 0.000000 3.191128 2.774038 4.594972 3.709432 2.168386 1.104596 2.186922 2.704012 3.102848 0.000000 3.762661 3.419245 4.690418 4.817386 2.169476 1.106149 2.189054 3.107228 2.484497 1.795470 0.000000 3.088074 2.133723 3.462287 4.526975 2.859546 2.212647 1.108683 4.358147 2.803897 3.111144 2.492931 0.000000 3.667053 2.055901 4.604473 4.636971 3.474963 2.204281 1.103259 4.699575 3.930354 2.463723 2.617451 1.808417 0.000000 2.984809 3.974690 4.316739 2.758879 2.179113 2.893737 4.067573 1.104048 3.117840 2.577230 3.577187 4.776790 4.750564 0.000000 3.878034 4.781484 4.874296 4.241421 2.155332 2.874980 4.344502 1.106656 2.663800 2.916386 2.994458 4.786656 5.063519 1.789514 0.000000 3.094785 4.620982 3.807393 3.272031 2.189644 3.556826 4.655734 1.102870 2.510011 3.763071 4.039742 5.002700 5.581811 1.787145 1.788689 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0066101 1.7456020 1.2636131</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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2346 NPrTT= 11516 LenC2= 2281 LenP2D= 8026.</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= 104 RedAO= T EigKep= 4.98D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16.</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">-779.713862853174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.724712309030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010849455856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.046286316675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321574007645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.065493298479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019206981804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.165264684677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099771386198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.168867915536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003603230859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169535629944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000667714408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169884424092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348794148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169891730084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007305992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930700243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038970159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930760644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930761137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930848046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930856515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930857593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930857608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.169930857625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-780.169930858</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">7.791587888688e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.913391174126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.175397330474e+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=15898456.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52278 IEndB=       52278 NGot=   939524096 MDV=   924563289</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563289 LenY=   924552032</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=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.44186384e+00 -8.25397243e-01 4.43741290e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085089347 -0.026313602 0.025419061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023694619 0.089745345 -0.021104599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.115862459 0.026192467 0.133304460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064467158 -0.047188832 -0.158884266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046966389 -0.038914213 0.013354367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006121116 -0.004363996 -0.003472599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023822264 0.004058806 0.006882902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007272703 -0.003892460 -0.001836909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003198674 0.003742240 0.004889588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168126 -0.003063730 -0.005367508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003572791 -0.001693064 0.003801310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003297349 0.002896775 0.007642006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001192644 0.005198535 -0.004263775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663064 0.000685895 -0.005699488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004642121 -0.002171379 0.003009142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004717421 -0.004918786 0.002326309</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.158884266</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.042371913</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252367197686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252387172284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019974599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252370227909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016944375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252388572652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018344743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252389242504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252389330540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252389372059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252389373521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252389373604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252389373617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-780.252389374</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.774494820799e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.836322602386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.806970814406e+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=15895685.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52278 IEndB=       52278 NGot=   939524096 MDV=   924563289</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563289 LenY=   924552032</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=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="104">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array dataType="xsd:string" dictRef="x:label" size="104">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="104">-88.298462 -18.801631 -18.786225 -18.784241 -9.987390 -9.976883 -9.947828 -9.928879 -7.890314 -5.910455 -5.908831 -5.906702 -0.993844 -0.926521 -0.897713 -0.779187 -0.697785 -0.649881 -0.581655 -0.559159 -0.483152 -0.465165 -0.437372 -0.425241 -0.413378 -0.406499 -0.383843 -0.376014 -0.356044 -0.344906 -0.336956 -0.268487 -0.265879 -0.258497 -0.251782 -0.239070 -0.126257 -0.080305 -0.021490 0.008995 0.055741 0.062584 0.075309 0.088811 0.105139 0.119001 0.134952 0.147111 0.165521 0.170088 0.183370 0.197709 0.233341 0.240510 0.262219 0.280621 0.293066 0.305953 0.312074 0.363079 0.365281 0.393071 0.419720 0.447661 0.454681 0.510693 0.541285 0.593977 0.626919 0.645331 0.708091 0.711478 0.736854 0.756495 0.813928 0.835290 0.865297 0.886240 0.915805 0.941839 0.968926 0.992359 1.045001 1.060027 1.079608 1.103589 1.126612 1.186117 1.309483 1.383992 1.451258 1.628904 5.051192 5.069621 5.096277 7.236765 22.430581 22.508221 22.584863 22.611104 41.398145 41.398788 41.467860 191.448738</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="104">121.098038 29.118518 29.118533 29.118710 15.957188 15.959007 15.956692 15.956383 18.405758 17.467750 17.473623 17.477144 2.574887 2.600663 2.883851 1.529936 1.661424 2.166886 1.933643 1.751443 1.237147 1.638093 1.256629 1.866454 1.334362 2.353077 1.304144 1.457369 1.347440 1.244648 2.086482 2.276142 2.203904 2.240431 2.264977 2.403364 3.275987 2.839665 2.812985 2.611010 1.853028 1.197763 1.259614 1.281179 1.251832 1.417925 1.244770 1.197232 0.908881 1.382134 1.521140 1.382872 1.324529 1.327649 1.419437 1.838267 1.515398 2.128635 1.683618 2.231524 1.517463 2.364360 2.116088 2.224707 2.442322 2.705268 2.629417 2.547444 2.509829 2.510187 2.661246 2.466202 2.720598 2.695864 2.602786 2.875236 2.830797 3.113711 3.094595 2.994567 3.097833 3.031131 2.663648 2.610251 2.628950 2.723521 2.775508 2.709917 3.311984 4.695062 4.331840 5.058467 13.830802 13.869626 13.873150 29.637605 57.416242 57.404438 57.390244 57.373389 105.856558 105.856589 105.848351 495.198561</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.774494820799D+02</scalar>
               </module>
            </module>
         </module>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 02:21:04 2017</scalar>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O O C C C C H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
                               size="104">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="104">0.74113 1.22724 0.97891 1.00493 1.17168 0.54403 1.79711 1.79653 1.79551 0.20960 0.21008 0.20835 0.69349 0.68153 0.69089 0.43776 0.51003 0.26172 1.13274 0.85898 0.97542 0.94141 0.97276 1.10018 1.21934 0.26377 0.42825 0.44763 1.13290 0.85886 0.98489 1.01488 1.15008 1.16016 0.93999 0.44222 0.47181 0.35478 1.13289 0.85885 0.98567 1.01652 1.16176 1.12866 0.96076 0.44978 0.45351 0.35590 1.17453 0.81393 0.73334 0.68070 0.76540 0.84461 0.92782 0.09998 0.07322 0.20285 1.17427 0.81425 0.72787 0.61484 0.88002 0.85847 0.93728 0.14521 0.05147 0.20166 1.17442 0.81422 0.74628 0.62298 0.75854 0.88809 0.93729 0.07481 0.09713 0.19098 1.17420 0.81438 0.72483 0.69979 0.93795 0.84977 0.93819 0.21766 0.10607 0.20794 0.50853 0.18104 0.50890 0.24235 0.50586 0.25625 0.51251 0.26666 0.50948 0.24043 0.50285 0.23570 0.50361 0.26381 0.50697 0.24194</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O O C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">1.039480 -0.340487 -0.510573 -0.504305 -0.316379 -0.405338 -0.304749 -0.670774 0.310437 0.248750 0.237892 0.220833 0.250091 0.261458 0.232582 0.251086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.54731160e+00 -1.13926634e+00 5.57726337e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.4746 -2.8957 1.4176</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2329</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4902 0.4306 -1.1175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6554 3.4128 -2.7574 2.4902 0.4306 -1.1175</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.1982 -10.1196 1.7902 11.2236 3.5155 -0.9783 17.7668 -2.1438 2.5206 4.7265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-615.4766 -531.7442 -224.8391 13.9777 0.1810 12.0142 -0.4937 -1.4849 -2.5712 -176.9206 -153.9575 -127.8878 -14.2965 -0.6866 5.0778</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.085E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.903E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4872729,2.5373097,-2.0500368,1.8514,0.3201229,-0.8308127</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.5473116 -1.1392663 0.5577263</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.98662487"
                        y3="0.20969755"
                        z3="-0.00245167">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033554 0.000123389 -0.000030963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022528 -0.000120309 0.000088708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000034623 0.000022994 -0.000010659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012772 -0.000016063 -0.000029818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000046168 -0.000073295 0.000015279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069701 -0.000022291 -0.000014808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000060039 0.000060212 -0.000077389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019014 -0.000018112 0.000009343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002293 0.000022619 0.000002886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010811 0.000019996 0.000009663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014688 -0.000007538 0.000023052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007049 -0.000004910 0.000003414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011936 0.000000016 0.000008668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005000 0.000003484 0.000000972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009227 0.000010089 -0.000000749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004132 -0.000000282 0.000002400</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.16341643"
                        y3="1.63290748"
                        z3="-0.58527463"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.81595606"
                        y3="0.65811364"
                        z3="1.31186252"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.76231501"
                        y3="-0.34318565"
                        z3="-1.30582483"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59493757"
                        y3="-0.94148085"
                        z3="0.52461397"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.77402122"
                        y3="-0.15261203"
                        z3="-0.04375065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.46776563"
                        y3="1.36814038"
                        z3="0.04559152"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.34167743"
                        y3="-2.33589743"
                        z3="-0.03029665"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.51075972"
                        y3="-0.86185421"
                        z3="1.62189817"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.94020255"
                        y3="-0.43462274"
                        z3="-1.0987322"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.69079943"
                        y3="-0.38117329"
                        z3="0.53143961"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.47277762"
                        y3="1.71905912"
                        z3="1.09726112"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.19391252"
                        y3="1.95253907"
                        z3="-0.54463574"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.1679131"
                        y3="-2.30562428"
                        z3="-1.12016461"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.22991952"
                        y3="-2.9683741"
                        z3="0.15861033"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5296068"
                        y3="-2.81853266"
                        z3="0.44325376"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.106</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070716</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.98663"
                        y3="0.2097"
                        z3="-0.00245"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.16342"
                        y3="1.63291"
                        z3="-0.58528"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.81596"
                        y3="0.65811"
                        z3="1.31186"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.76232"
                        y3="-0.34319"
                        z3="-1.30583"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59494"
                        y3="-0.94148"
                        z3="0.52461"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.77402"
                        y3="-0.15261"
                        z3="-0.04375"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.46777"
                        y3="1.36814"
                        z3="0.04559"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.34168"
                        y3="-2.3359"
                        z3="-0.0303"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.51076"
                        y3="-0.86185"
                        z3="1.6219"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.9402"
                        y3="-0.43462"
                        z3="-1.09873"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.6908"
                        y3="-0.38117"
                        z3="0.53144"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.47278"
                        y3="1.71906"
                        z3="1.09726"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.19391"
                        y3="1.95254"
                        z3="-0.54464"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.16791"
                        y3="-2.30562"
                        z3="-1.12017"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.22992"
                        y3="-2.96837"
                        z3="0.15861"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.52961"
                        y3="-2.81853"
                        z3="0.44325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.106</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/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/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-2404.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=000070716-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000070716</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000268 0.000060 0.028113 0.011091</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">-3.035697e-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">497.9236289903</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.986625"
                                 y3="0.209698"
                                 z3="-0.002452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.163416"
                                 y3="1.632907"
                                 z3="-0.585275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.815956"
                                 y3="0.658114"
                                 z3="1.311863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.762315"
                                 y3="-0.343186"
                                 z3="-1.305825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.594938"
                                 y3="-0.941481"
                                 z3="0.524614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.774021"
                                 y3="-0.152612"
                                 z3="-0.043751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.467766"
                                 y3="1.36814"
                                 z3="0.045592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.341677"
                                 y3="-2.335897"
                                 z3="-0.030297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.51076"
                                 y3="-0.861854"
                                 z3="1.621898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.940203"
                                 y3="-0.434623"
                                 z3="-1.098732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.690799"
                                 y3="-0.381173"
                                 z3="0.53144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.472778"
                                 y3="1.719059"
                                 z3="1.097261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.193913"
                                 y3="1.952539"
                                 z3="-0.544636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.167913"
                                 y3="-2.305624"
                                 z3="-1.120165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.22992"
                                 y3="-2.968374"
                                 z3="0.15861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.529607"
                                 y3="-2.818533"
                                 z3="0.443254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.106</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 1.920365 0.000000 1.617495 2.909857 0.000000 1.614360 2.851767 2.803171 0.000000 2.025920 2.836466 2.998479 3.043864 0.000000 2.784626 2.464828 3.922104 3.759631 1.528264 0.000000 2.714467 1.472896 3.590322 3.897228 2.515082 1.553854 0.000000 2.871448 4.011382 3.926942 3.166173 1.521993 2.611230 3.872173 0.000000 2.455382 3.349044 2.796432 3.742653 1.103385 2.207541 2.893696 2.220617 0.000000 3.191129 2.774039 4.594973 3.709432 2.168385 1.104596 2.186922 2.704012 3.102847 0.000000 3.762661 3.419245 4.690418 4.817386 2.169476 1.106150 2.189053 3.107228 2.484497 1.795470 0.000000 3.088074 2.133724 3.462287 4.526975 2.859546 2.212647 1.108683 4.358147 2.803896 3.111144 2.492931 0.000000 3.667053 2.055902 4.604473 4.636971 3.474963 2.204281 1.103259 4.699575 3.930354 2.463724 2.617450 1.808418 0.000000 2.984809 3.974689 4.316739 2.758879 2.179113 2.893736 4.067573 1.104048 3.117840 2.577230 3.577187 4.776790 4.750564 0.000000 3.878035 4.781483 4.874297 4.241421 2.155332 2.874980 4.344502 1.106657 2.663800 2.916386 2.994458 4.786656 5.063519 1.789514 0.000000 3.094786 4.620982 3.807394 3.272031 2.189645 3.556826 4.655735 1.102871 2.510012 3.763072 4.039742 5.002700 5.581811 1.787145 1.788689 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8O3S</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="0.88703"
                                 y3="-0.110772"
                                 z3="0.008992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.103598"
                                 y3="-1.634861"
                                 z3="-0.610371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.751136"
                                 y3="-0.495924"
                                 z3="1.320963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.607982"
                                 y3="0.546508"
                                 z3="-1.277231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.809848"
                                 y3="0.85723"
                                 z3="0.545584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.896114"
                                 y3="-0.039491"
                                 z3="-0.047297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.432248"
                                 y3="-1.521178"
                                 z3="0.01508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.701284"
                                 y3="2.281373"
                                 z3="0.019759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.724237"
                                 y3="0.764889"
                                 z3="1.641761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.084795"
                                 y3="0.244619"
                                 z3="-1.097922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.835212"
                                 y3="0.079993"
                                 z3="0.524879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.406548"
                                 y3="-1.891704"
                                 z3="1.059698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.089457"
                                 y3="-2.166617"
                                 z3="-0.592099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.518879"
                                 y3="2.29137"
                                 z3="-1.069071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.652183"
                                 y3="2.813202"
                                 z3="0.213768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.111639"
                                 y3="2.843206"
                                 z3="0.509477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.106</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0066102 1.7456017 1.2636132</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= 2346 NPrTT= 11516 LenC2= 2281 LenP2D= 8026.</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= 104 RedAO= T EigKep= 4.98D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16.</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">-779.753244836749</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.889228105157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135983268409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.533200619214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.356027485943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.587637083672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054436464458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.225410614265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.637773530593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.209657919590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015752694675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.231597540335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021939620745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.251707789738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020110249403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252276514381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000568724643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252304166666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027652285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252306040441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001873774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402125316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096084875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252401585446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000539870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402146195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000560749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402205771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402246317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402251600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402251779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402251818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-780.252402251813</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">-780.252402252</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.774493179471e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.836322187302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.806968381124e+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=15896065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52658 IEndB=       52658 NGot=  4160749568 MDV=  4145788381</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4145788381 LenY=  4145777124</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=   5460 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 4160749300 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=15887775.</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= 5460 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 4.80D-15 1.96D-09 XBig12= 1.99D+02 7.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 4.80D-15 1.96D-09 XBig12= 1.71D+02 2.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 4.80D-15 1.96D-09 XBig12= 7.56D-01 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 4.80D-15 1.96D-09 XBig12= 6.24D-04 3.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.80D-15 1.96D-09 XBig12= 6.35D-08 2.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.80D-15 1.96D-09 XBig12= 2.89D-12 1.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.80D-15 1.96D-09 XBig12= 4.23D-16 3.06D-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 229 with 51 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 77.92 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">86.912 2.931 78.440 0.593 -2.215 68.404</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">188.893 17.008 159.422 6.817 -12.608 188.475</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">PT236S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 02:21:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-88.29847 -18.80165 -18.78623 -18.78424 -9.98739 -9.97689 -9.94783 -9.92887 -7.89032 -5.91046 -5.90884 -5.90671 -0.99385 -0.92653 -0.89772 -0.77919 -0.69779 -0.64988 -0.58166 -0.55916 -0.48316 -0.46517 -0.43737 -0.42524 -0.41338 -0.40650 -0.38384 -0.37601 -0.35604 -0.34491 -0.33696 -0.26849 -0.26589 -0.25850 -0.25179 -0.23908</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="68">-0.12626 -0.08031 -0.02149 0.00899 0.05574 0.06258 0.07531 0.08881 0.10514 0.11900 0.13495 0.14711 0.16552 0.17009 0.18337 0.19771 0.23334 0.24051 0.26223 0.28061 0.29306 0.30595 0.31206 0.36308 0.36526 0.39308 0.41972 0.44765 0.45468 0.51067 0.54128 0.59395 0.62692 0.64533 0.70807 0.71148 0.73685 0.75651 0.81393 0.83529 0.86530 0.88622 0.91581 0.94184 0.96890 0.99234 1.04500 1.06003 1.07961 1.10359 1.12661 1.18612 1.30949 1.38398 1.45125 1.62891 5.05117 5.06960 5.09627 7.23674 22.43058 22.50822 22.58486 22.61110 41.39813 41.39878 41.46784 191.44873</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O O C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">1.039374 -0.340469 -0.510590 -0.504252 -0.316202 -0.405529 -0.304640 -0.670806 0.310410 0.248788 0.237899 0.220812 0.250081 0.261471 0.232572 0.251083</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">S O O O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">1.039374 -0.340469 -0.510590 -0.504252 -0.005792 0.081158 0.166252 0.074319</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.65613614e+00 8.54012376e-01 5.59396919e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.69117556e+01 2.93124020e+00 7.84404022e+01 5.92884739e-01 -2.21498479e+00 6.84042155e+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">-11.9897 -7.0699 -0.0018 0.0011 0.0020 14.0847 51.8885 148.2743 185.5805</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="42">51.7212 148.2514 185.5767 190.5797 214.6658 263.1970 282.3275 327.5451 403.5588 436.4878 456.9417 470.6960 569.1816 828.8204 849.0469 855.0288 937.9534 948.3072 972.1023 982.7318 1015.1485 1109.4841 1129.9109 1148.9756 1186.7522 1224.5078 1286.4308 1328.2585 1348.8838 1400.6202 1437.5569 1457.4212 1459.2338 1470.1256 2982.0740 2988.8067 3007.8968 3060.5777 3074.8057 3080.9836 3086.9384 3107.6192</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">3.8695 4.0635 1.7520 1.6995 3.5818 8.1769 4.3464 3.4622 4.0917 5.8687 5.9497 4.6461 3.0588 3.1876 1.9553 10.9286 1.8992 2.7718 1.6538 3.3083 1.7740 2.0981 1.6176 1.3940 1.3589 1.3751 1.3041 1.2039 1.4324 1.1866 1.0997 1.0458 1.0822 1.0516 1.0633 1.0375 1.0600 1.0907 1.0999 1.0981 1.1020 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0061 0.0526 0.0355 0.0364 0.0972 0.3337 0.2041 0.2188 0.3926 0.6588 0.7319 0.6065 0.5839 1.2901 0.8305 4.7073 0.9844 1.4686 0.9208 1.8825 1.0771 1.5217 1.2168 1.0843 1.1276 1.2148 1.2716 1.2514 1.5355 1.3715 1.3389 1.3088 1.3577 1.3391 5.5710 5.4605 5.6506 6.0193 6.1267 6.1416 6.1869 6.2594</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">0.5592 0.2205 2.9091 1.0221 13.1714 3.8788 7.4947 6.9136 0.7193 15.5332 48.0512 15.9828 43.6902 18.1683 8.2710 78.1388 10.3639 69.9181 12.4409 8.0200 41.3895 0.4147 1.7147 11.3545 5.9970 17.9819 9.7472 9.9819 6.3902 19.8795 8.3059 13.3274 7.1791 12.2188 50.1475 8.7305 14.4720 0.9148 1.6531 4.0016 19.4588 12.5739</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">-0.01 -0.01 0.01 0.04 -0.11 0.17 0.12 0.15 -0.02 -0.14 -0.06 -0.09 -0.01 -0.04 0.00 0.03 0.04 -0.21 -0.08 0.01 -0.09 0.06 0.03 0.20 -0.12 -0.19 -0.01 0.26 0.05 -0.25 -0.07 0.12 -0.40 -0.31 0.05 -0.07 -0.01 0.04 -0.20 0.14 0.17 0.22 0.05 0.02 0.20 0.03 -0.06 0.35 -0.01 -0.01 0.07 0.01 -0.03 0.08 0.15 -0.19 -0.09 -0.17 0.23 0.09 -0.02 0.02 -0.01 0.01 0.02 -0.05 -0.03 0.01 0.01 0.07 -0.04 -0.17 -0.12 0.11 0.01 0.08 -0.01 -0.07 -0.03 0.05 -0.11 -0.09 0.03 0.02 -0.01 0.01 -0.02 0.49 -0.21 -0.11 -0.05 -0.09 -0.63 -0.15 0.09 0.04 -0.01 -0.01 0.03 0.00 0.00 -0.02 0.04 0.09 0.03 -0.07 0.04 0.03 0.03 -0.03 0.02 -0.02 0.00 0.06 -0.04 -0.02 -0.11 0.10 -0.07 -0.08 0.03 0.04 0.02 -0.12 0.09 0.10 0.03 -0.06 0.15 -0.14 -0.17 -0.16 -0.02 0.09 -0.25 -0.33 -0.15 -0.15 0.29 0.13 0.30 0.41 -0.21 -0.43 0.01 -0.01 0.02 -0.01 0.04 -0.06 0.04 0.09 0.03 -0.01 -0.09 -0.03 0.01 -0.01 0.05 -0.02 0.01 0.09 -0.03 0.00 -0.10 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                        <array dataType="xsd:double" id="a1.20" size="3">0.000064104 -0.000267964 -0.000019266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000075510 -0.000082770 -0.000016047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000137990 0.000065529 -0.000080953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018065 0.000021791 0.000020600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000030498 0.000007442 0.000032674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000043737 -0.000006195 0.000009540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000041446 0.000006141 0.000016394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009777 0.000006407 -0.000004659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009256 -0.000001240 -0.000000713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000024109 0.000060577 0.000018300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011535 0.000014186 -0.000028360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003570 0.000025322 -0.000001500</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.163416"
                        y3="1.632907"
                        z3="-0.585275"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.815956"
                        y3="0.658114"
                        z3="1.311863"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.762315"
                        y3="-0.343186"
                        z3="-1.305825"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.594938"
                        y3="-0.941481"
                        z3="0.524614"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.774021"
                        y3="-0.152612"
                        z3="-0.043751"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.467766"
                        y3="1.36814"
                        z3="0.045592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.341677"
                        y3="-2.335897"
                        z3="-0.030297"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.51076"
                        y3="-0.861854"
                        z3="1.621898"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.940203"
                        y3="-0.434623"
                        z3="-1.098732"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.690799"
                        y3="-0.381173"
                        z3="0.53144"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.472778"
                        y3="1.719059"
                        z3="1.097261"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.193913"
                        y3="1.952539"
                        z3="-0.544636"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.167913"
                        y3="-2.305624"
                        z3="-1.120165"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.22992"
                        y3="-2.968374"
                        z3="0.15861"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.529607"
                        y3="-2.818533"
                        z3="0.443254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.106</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8O3S/c1-4-2-3-7-8(4,5)6/h4H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,4,2,1/E:(5,6)/CRV:5.1,6.1/rA:16SOO1O1CCCCHHHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
