<?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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.0075"
                        y3="-0.2465"
                        z3="0.0076"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1169"
                        y3="-0.9093"
                        z3="-0.0024"/>
                  <atom elementType="O" id="a3" x3="1.3511" y3="1.2285" z3="0.0029"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2518"
                        y3="-0.5792"
                        z3="-0.0028"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3420"
                        y3="0.4832"
                        z3="-0.0118"/>
                  <atom elementType="C" id="a6" x3="1.1332" y3="0.0234" z3="0.0065"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3438"
                        y3="-1.2080"
                        z3="0.8905"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.3329"
                        y3="-1.2107"
                        z3="-0.8951"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2545"
                        y3="1.1153"
                        z3="-0.9020"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.2475"
                        y3="1.1363"
                        z3="0.8624"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.9014"
                        y3="-0.9043"
                        z3="-1.1564"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.0089"
                        y3="-0.5011"
                        z3="-0.0059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0959</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/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,2,3,1/CRV:3.3,5.1/rA:12SOO1CCC3HHHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s1;s2;/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-15959.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=000006514.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">32 16 16 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 1 2 2 3 4 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">5 11 6 12 6 5 6 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.8184 1.3412 1.3556 0.981 1.2246 1.5223 1.5104 1.0963 1.0962 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">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="17">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">5 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">11 12 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="17">96.6091 111.9353 112.2279 110.1828 110.1369 107.5035 107.6194 109.0659 112.0748 108.2654 108.0458 110.5092 110.4649 107.3183 123.2241 113.0075 123.7604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">11 11 11 12 12 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">5 5 5 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">4 9 10 3 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">-61.654 60.4855 176.4123 0.3788 179.3881 -178.9603 60.1891 -58.42 -59.1993 179.9501 61.341 61.1634 -59.6872 -178.2963 -179.2197 -0.2166 59.469 -121.5279 -57.8878 121.1153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">58</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 6698 LenC2= 1310 LenP2D= 4789.</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= 80 RedAO= T EigKep= 5.05D-03 NBF= 80</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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 10 out of a maximum of 58</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="30">0.00062 0.00278 0.00445 0.02257 0.03689 0.04583 0.04740 0.05054 0.05580 0.09356 0.11111 0.13156 0.13685 0.14997 0.16522 0.19715 0.21379 0.22533 0.25258 0.25637 0.27966 0.30549 0.32708 0.34029 0.34124 0.34494 0.35143 0.43957 0.50663 0.80284</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.77707998D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00206651 0.00000302 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000261 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="48">3.57822 2.62042 2.65079 1.88223 2.36218 2.90186 2.87026 2.09210 2.08964 2.08047 2.08064 1.68034 1.90842 1.95818 1.92487 1.95016 1.88564 1.89288 1.84764 1.95722 1.90175 1.82754 1.95064 1.93897 1.88227 2.13288 1.93404 2.21621 -1.15535 1.01353 3.02354 0.01404 -3.11631 -3.02926 1.11248 -0.99081 -0.92631 -3.06775 1.11214 1.12369 -1.01775 -3.12105 -2.98620 0.16730 1.17147 -1.95821 -0.82366 2.32984</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="48">0.00000 0.00000 -0.00007 0.00000 0.00010 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="48">-0.00026 0.00004 -0.00027 0.00003 0.00016 -0.00001 -0.00009 0.00006 -0.00005 0.00001 0.00003 0.00012 -0.00003 -0.00011 -0.00024 0.00014 -0.00010 0.00024 0.00008 0.00009 0.00006 0.00002 -0.00009 -0.00016 0.00008 -0.00010 0.00033 -0.00023 -0.00069 -0.00070 -0.00057 0.00031 0.00044 0.00041 0.00033 0.00040 0.00005 -0.00003 0.00004 0.00008 0.00000 0.00007 0.00415 0.00428 0.00458 0.00472 0.00442 0.00456</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="48">0.00018 -0.00003 0.00002 -0.00001 0.00005 0.00007 -0.00008 -0.00001 0.00000 -0.00002 -0.00006 -0.00010 -0.00008 0.00001 0.00002 0.00004 0.00003 0.00009 -0.00020 -0.00016 -0.00003 -0.00007 0.00014 0.00014 -0.00003 -0.00001 0.00000 0.00001 -0.00042 -0.00037 -0.00046 -0.00006 0.00006 -0.00036 -0.00031 -0.00046 -0.00031 -0.00026 -0.00040 -0.00052 -0.00047 -0.00062 0.00022 0.00034 0.00017 0.00029 0.00034 0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="48">-0.00008 0.00001 -0.00025 0.00002 0.00021 0.00006 -0.00017 0.00004 -0.00005 -0.00001 -0.00004 0.00002 -0.00012 -0.00009 -0.00022 0.00018 -0.00007 0.00033 -0.00012 -0.00007 0.00004 -0.00005 0.00005 -0.00002 0.00005 -0.00011 0.00033 -0.00023 -0.00111 -0.00107 -0.00102 0.00025 0.00050 0.00005 0.00002 -0.00006 -0.00025 -0.00028 -0.00037 -0.00044 -0.00047 -0.00055 0.00437 0.00462 0.00475 0.00501 0.00476 0.00502</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="48">3.57814 2.62043 2.65054 1.88225 2.36240 2.90193 2.87009 2.09214 2.08959 2.08046 2.08060 1.68036 1.90830 1.95809 1.92464 1.95034 1.88557 1.89321 1.84752 1.95715 1.90178 1.82749 1.95069 1.93895 1.88232 2.13277 1.93437 2.21598 -1.15646 1.01246 3.02252 0.01429 -3.11582 -3.02921 1.11250 -0.99087 -0.92657 -3.06804 1.11177 1.12325 -1.01822 -3.12160 -2.98183 0.17193 1.17623 -1.95320 -0.81889 2.33486</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">0.000104 0.000021 0.008593 0.002066</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">-9.227965e-08</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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 1 2 2 3 4 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">5 11 6 12 6 5 6 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.8935 1.3867 1.4027 0.996 1.25 1.5356 1.5189 1.1071 1.1058 1.1009 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">5 6 5 5 5 6 6 7 1 1 1 4 4 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">11 12 6 7 8 7 8 8 4 9 10 9 10 10 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="17">96.2765 109.3444 112.1957 110.2869 111.7362 108.0392 108.4542 105.862 112.1405 108.9621 104.7101 111.7636 111.0946 107.8459 122.2048 110.8123 126.9793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="19">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">11 11 11 12 12 6 6 6 7 7 7 8 8 8 5 5 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">5 5 5 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="19">4 9 10 3 4 1 9 10 1 9 10 1 9 10 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="19">-66.1966 58.0712 173.2363 0.8042 -178.5516 -173.5639 63.7406 -56.7694 -53.0738 -175.7694 63.7206 64.3826 -58.313 -178.823 -171.0965 9.5858 67.1204 -112.1973 -47.1921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.0075"
                                 y3="-0.2465"
                                 z3="0.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.1169"
                                 y3="-0.9093"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.3511" y3="1.2285" z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2518"
                                 y3="-0.5792"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3420"
                                 y3="0.4832"
                                 z3="-0.0118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.1332" y3="0.0234" z3="0.0065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.3438"
                                 y3="-1.2080"
                                 z3="0.8905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.3329"
                                 y3="-1.2107"
                                 z3="-0.8951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.2545"
                                 y3="1.1153"
                                 z3="-0.9020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.2475"
                                 y3="1.1363"
                                 z3="0.8624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.9014"
                                 y3="-0.9043"
                                 z3="-1.1564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.0089"
                                 y3="-0.5011"
                                 z3="-0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,2,3,1/CRV:3.3,5.1/rA:12SOO1CCC3HHHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s1;s2;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 5.167096 0.000000 4.601417 2.270829 0.000000 2.775731 2.391591 2.416009 0.000000 1.818441 3.728691 2.794365 1.522272 0.000000 4.149487 1.355608 1.224647 1.510443 2.517611 0.000000 2.966360 2.634680 3.097911 1.096284 2.161182 2.116443 0.000000 2.982957 2.624743 3.097088 1.096161 2.160509 2.117861 1.785635 0.000000 2.398933 4.034182 2.760581 2.164555 1.095291 2.778260 3.072483 2.501933 0.000000 2.395917 4.031321 2.738606 2.164008 1.095306 2.763846 2.512609 3.071434 1.764539 0.000000 1.341214 5.149279 4.896587 2.908069 2.380545 4.300112 3.289886 2.599875 2.618355 3.312852 0.000000 6.021800 0.980971 2.395808 3.261637 4.460853 1.947692 3.541728 3.530133 4.646754 4.642409 6.034722 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.9170596 1.1733969 1.0563921</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-9.92598 -7.68350 -5.70674 -5.70157 -5.69166 -1.04701 -0.95972 -0.76155 -0.68983 -0.60517 -0.54886 -0.46057 -0.45823 -0.42360 -0.40595 -0.38001 -0.36117 -0.34101 -0.33247 -0.29236 -0.28892 -0.24244 -0.20545</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="52">-0.04931 0.01150 0.03098 0.03972 0.09964 0.10843 0.15463 0.16063 0.17732 0.18623 0.21003 0.23321 0.25483 0.26198 0.29045 0.33615 0.35914 0.38143 0.41230 0.41790 0.48394 0.51389 0.55156 0.57165 0.59715 0.61268 0.63245 0.67390 0.73917 0.78474 0.79989 0.84480 0.89396 0.90965 0.93929 1.02381 1.06123 1.08094 1.11346 1.32631 1.55187 1.66154 5.11378 5.14950 5.16098 7.34119 22.36742 22.53319 22.63493 41.44220 41.51636 191.57380</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="80">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="80">-88.07920 -18.82238 -18.77187 -10.04553 -9.93161 -9.92598 -7.68350 -5.70674 -5.70157 -5.69166 -1.04701 -0.95972 -0.76155 -0.68983 -0.60517 -0.54886 -0.46057 -0.45823 -0.42360 -0.40595 -0.38001 -0.36117 -0.34101 -0.33247 -0.29236 -0.28892 -0.24244 -0.20545 -0.04931 0.01150 0.03098 0.03972 0.09964 0.10843 0.15463 0.16063 0.17732 0.18623 0.21003 0.23321 0.25483 0.26198 0.29045 0.33615 0.35914 0.38143 0.41230 0.41790 0.48394 0.51389 0.55156 0.57165 0.59715 0.61268 0.63245 0.67390 0.73917 0.78474 0.79989 0.84480 0.89396 0.90965 0.93929 1.02381 1.06123 1.08094 1.11346 1.32631 1.55187 1.66154 5.11378 5.14950 5.16098 7.34119 22.36742 22.53319 22.63493 41.44220 41.51636 191.57380</array>
                     <matrix cols="80"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="80">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00023 0.00196 -0.00002 0.00005 0.00009 0.01551 0.02050 -0.01530 0.00785 -0.00274 0.00408 0.00101 -0.00567 -0.00277 -0.00051 0.00542 -0.00070 0.00905 -0.00834 -0.00028 0.00001 -0.00001 -0.00315 -0.00713 0.01354 0.00012 0.00254 0.00051 -0.00163 0.00113 -0.00036 -0.00187 -0.00179 -0.00228 -0.00255 -0.00075 -0.00338 0.00159 -0.00426 0.00125 0.00499 -0.01323 0.00417 -0.00927 -0.00552 0.00058 0.00757 -0.00041 -0.00785 0.01694 0.00140 0.00784 0.00272 0.00130 0.00111 0.01106 -0.00339 -0.00056 0.00453 -0.00136 0.00174 0.00089 -0.00052 -0.00039 -0.00454 -0.00052 0.10869 -0.00063 -0.00026 -0.00007 -0.00006 -0.00003 -1.52041 0.67075 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32335 -0.00066 0.00558 -0.00004 0.00014 0.00026 0.04636 0.06143 -0.04592 0.02361 -0.00822 0.01229 0.00307 -0.01707 -0.00833 -0.00150 0.01635 -0.00209 0.02738 -0.02522 -0.00088 0.00001 -0.00005 -0.00940 -0.02162 0.04131 0.00026 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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="80">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="80">0.74100 1.22744 0.97630 1.01002 1.06883 0.87057 1.79604 1.80418 1.79798 0.21163 0.21027 0.21075 0.66682 0.77265 0.70088 0.54238 0.76670 0.59619 1.13228 0.85945 0.95198 0.86501 1.00668 1.20549 1.26745 0.18777 0.40862 0.50648 1.13249 0.85921 0.97516 0.84004 1.30988 1.07571 1.01230 0.43620 0.21255 0.37187 1.17422 0.81420 0.73105 0.58898 0.84488 0.91070 0.94848 0.07532 0.13726 0.19534 1.17423 0.81428 0.71490 0.78160 0.80799 0.90335 0.97359 0.08459 0.13606 0.33930 1.17461 0.81401 0.81245 0.19744 0.88993 0.84950 0.71934 0.10863 0.08096 0.17340 0.50731 0.22417 0.51013 0.24312 0.51174 0.20776 0.50973 0.19926 0.51549 0.39542 0.47693 0.14110</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6010 -1.4761 -0.9297</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3678</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.1145 -48.4654 -40.9581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8654 2.9821 1.6805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3982 -3.9527 3.5546 -0.8654 2.9821 1.6805</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">132.9404 6.8125 1.8249 15.0006 -6.0360 -8.3728 22.2476 2.6534 -0.0563 -5.0447</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1106.4266 -183.2805 -59.4568 -5.9559 20.3859 -17.5776 -0.4062 -4.6337 -0.5068 -233.6136 -192.9302 -35.8220 14.6872 0.7267 -4.4390</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.067489"
                                 y3="-0.260462"
                                 z3="0.063975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.143153"
                                 y3="-0.933759"
                                 z3="-0.103038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.436071"
                                 y3="1.25655"
                                 z3="0.215989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.232512"
                                 y3="-0.565511"
                                 z3="-0.006648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.337724"
                                 y3="0.499028"
                                 z3="-0.064377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.154891"
                                 y3="0.050185"
                                 z3="0.048191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.360234"
                                 y3="-1.203235"
                                 z3="0.889256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.277631"
                                 y3="-1.250104"
                                 z3="-0.873869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.278191"
                                 y3="1.099742"
                                 z3="-0.985063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.270242"
                                 y3="1.187173"
                                 z3="0.792456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.023943"
                                 y3="-0.941589"
                                 z3="-1.143092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.042553"
                                 y3="-0.510417"
                                 z3="-0.040279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,2,3,1/CRV:3.3,5.1/rA:12SOO1CCC3HHHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s1;s2;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 5.256616 0.000000 4.754628 2.323618 0.000000 2.852216 2.405968 2.480654 0.000000 1.893511 3.764423 2.889011 1.535601 0.000000 4.233822 1.402740 1.250014 1.518874 2.535205 0.000000 2.983143 2.706328 3.119382 1.107090 2.182339 2.138705 0.000000 3.105197 2.560166 3.226124 1.105791 2.199667 2.143144 1.765680 0.000000 2.480367 4.076603 2.972260 2.196317 1.100938 2.844129 3.107961 2.556415 0.000000 2.420006 4.117223 2.767897 2.188001 1.101026 2.779917 2.559597 3.114840 1.779685 0.000000 1.386666 5.270736 5.154672 3.037273 2.466240 4.457065 3.360691 2.776669 2.690661 3.369487 0.000000 6.116042 0.996031 2.401798 3.275702 4.495152 1.971135 3.594856 3.502233 4.706810 4.709083 6.180978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.4339569 1.1228245 1.0100133</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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1378 NPrTT= 6698 LenC2= 1305 LenP2D= 4735.</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= 80 RedAO= T EigKep= 5.46D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12.</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">-665.855926828420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.808820107672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047106720748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957230294563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148410186891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.899328517032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057901777531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.005318655634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105990138602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019700143416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014381487782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019895610544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195467127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019913354456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017743912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019914361243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001006787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019948941552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034580309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019948976162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019948947070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019948984867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019948987350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019948987369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.019948987364</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">-666.019948987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.641905437413e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.138084308694e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.261274228913e+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=6192028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38894 IEndB=       38894 NGot=  2818572288 MDV=  2813282975</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2813282975 LenY=  2813276134</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=   3240 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">6.29863029e-01 -5.80754965e-01 -3.65761623e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">16 8 8 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027147717 0.000274448 0.022323534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009585361 -0.029986650 0.000312048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012709822 0.043440716 0.001026613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005273360 -0.001334034 0.002103838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016787253 0.010348152 -0.005440846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026225789 -0.009527768 -0.002566718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002222139 -0.007544809 0.002005788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000558203 -0.007994344 -0.002464392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002836852 0.004301010 -0.001916616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002565978 0.001971848 0.002924558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001341249 -0.010146085 -0.018445610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010185931 0.006197516 0.000137804</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043440716</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013214617</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026646775244</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026724656377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077881133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026718053246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006603132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026726070600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008017354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026726197190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751792025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025594835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751832263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751824418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751834278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751835433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751835468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751835470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026751835469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-666.026751835</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.637503129569e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.125507696255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.201259554114e+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=6192028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       38894 IEndB=       38894 NGot=  2818572288 MDV=  2813282975</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2813282975 LenY=  2813276134</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=   3240 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="80">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="80">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="80">-88.085653 -18.820825 -18.779338 -10.050546 -9.941238 -9.933662 -7.687512 -5.710869 -5.706213 -5.695822 -1.027437 -0.948049 -0.751613 -0.682117 -0.597918 -0.541390 -0.458745 -0.451207 -0.422587 -0.397051 -0.376347 -0.358348 -0.343496 -0.329974 -0.295261 -0.287026 -0.245910 -0.208953 -0.062365 -0.004210 0.013495 0.030682 0.096048 0.102535 0.140893 0.150214 0.161684 0.182604 0.200956 0.221605 0.253538 0.259161 0.291180 0.340176 0.354620 0.369648 0.406497 0.412333 0.469639 0.494864 0.550106 0.567547 0.589377 0.613729 0.633970 0.679324 0.731123 0.780543 0.793649 0.834475 0.886480 0.908700 0.930696 1.001127 1.051562 1.075623 1.100400 1.314151 1.543569 1.655432 5.110119 5.142057 5.143973 7.317462 22.354226 22.524637 22.620607 41.437405 41.508769 191.542543</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="80">121.096276 29.116215 29.117250 15.958250 15.958143 15.955979 18.391333 17.451699 17.458813 17.473513 2.512254 2.855811 1.556358 1.944494 1.910648 1.700067 1.629349 1.031274 2.259827 1.497508 1.464040 1.785219 1.889126 1.348531 1.841109 2.390904 2.413263 1.867902 2.273803 1.742062 1.882926 1.547413 1.416190 1.157975 1.774505 1.566479 1.655277 1.356843 1.440386 1.572750 1.150891 1.442306 1.332971 1.201329 2.121968 1.955339 2.594879 1.668801 3.070892 3.140389 2.627502 2.733221 2.621285 2.377318 2.682790 2.267241 2.874083 2.765208 2.781644 2.705341 2.782880 2.852709 3.076898 2.754789 2.535710 2.531266 2.698377 2.749056 4.852526 5.179015 13.845821 13.889636 13.879096 29.672153 57.405712 57.402714 57.379082 105.855119 105.843443 495.073078</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.637503129569D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT279.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T12:08:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O O C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.029358 -0.391216 -0.225416 -0.420425 -0.729885 0.179736 0.268526 0.246752 0.280502 0.291016 0.089088 0.381964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-9.93366 -7.68751 -5.71087 -5.70621 -5.69582 -1.02744 -0.94805 -0.75161 -0.68212 -0.59792 -0.54139 -0.45874 -0.45121 -0.42259 -0.39705 -0.37635 -0.35835 -0.34350 -0.32997 -0.29526 -0.28703 -0.24591 -0.20895</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="52">-0.06237 -0.00421 0.01350 0.03068 0.09605 0.10254 0.14089 0.15021 0.16168 0.18260 0.20096 0.22160 0.25354 0.25916 0.29118 0.34018 0.35462 0.36965 0.40650 0.41233 0.46964 0.49486 0.55011 0.56755 0.58938 0.61373 0.63397 0.67932 0.73112 0.78054 0.79365 0.83448 0.88648 0.90870 0.93070 1.00113 1.05156 1.07562 1.10040 1.31415 1.54357 1.65543 5.11012 5.14206 5.14397 7.31746 22.35423 22.52464 22.62061 41.43740 41.50877 191.54254</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="80">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="80">-88.08565 -18.82083 -18.77934 -10.05055 -9.94124 -9.93366 -7.68751 -5.71087 -5.70621 -5.69582 -1.02744 -0.94805 -0.75161 -0.68212 -0.59792 -0.54139 -0.45874 -0.45121 -0.42259 -0.39705 -0.37635 -0.35835 -0.34350 -0.32997 -0.29526 -0.28703 -0.24591 -0.20895 -0.06237 -0.00421 0.01350 0.03068 0.09605 0.10254 0.14089 0.15021 0.16168 0.18260 0.20096 0.22160 0.25354 0.25916 0.29118 0.34018 0.35462 0.36965 0.40650 0.41233 0.46964 0.49486 0.55011 0.56755 0.58938 0.61373 0.63397 0.67932 0.73112 0.78054 0.79365 0.83448 0.88648 0.90870 0.93070 1.00113 1.05156 1.07562 1.10040 1.31415 1.54357 1.65543 5.11012 5.14206 5.14397 7.31746 22.35423 22.52464 22.62061 41.43740 41.50877 191.54254</array>
                        <matrix cols="80"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="80">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00027 0.00185 -0.00002 0.00004 0.00006 0.01323 0.02230 0.01660 0.00595 -0.00378 0.00211 0.00136 -0.00508 -0.00302 -0.00117 0.00539 0.00002 0.01173 -0.00234 -0.00043 0.00009 -0.00007 -0.00083 0.01465 0.00238 0.00065 0.00176 -0.00016 -0.00040 0.00238 -0.00068 -0.00194 -0.00190 -0.00155 -0.00274 -0.00115 -0.00372 0.00237 0.00239 0.00571 0.00152 -0.01081 -0.01113 -0.00950 -0.00295 0.00124 0.00755 -0.00009 -0.00846 0.01614 0.00079 -0.00690 0.00309 -0.00131 0.00235 0.01066 0.00353 0.00185 0.00302 -0.00343 0.00138 0.00066 -0.00021 -0.00059 -0.00443 0.00032 0.10869 -0.00060 -0.00011 -0.00015 -0.00006 0.00000 -1.52034 0.67075 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32338 -0.00077 0.00527 -0.00006 0.00013 0.00018 0.03958 0.06685 0.04984 0.01791 -0.01136 0.00634 0.00412 -0.01529 -0.00910 -0.00352 0.01626 0.00006 0.03551 -0.00709 -0.00134 0.00026 -0.00024 -0.00271 0.04457 0.00735 0.00174 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                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O O C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.007318 -0.413147 -0.234302 -0.409022 -0.697151 0.197981 0.272907 0.252445 0.273779 0.290305 0.094304 0.379219</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">4.87434802e-01 -5.60732690e-01 -4.37764902e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2389 -1.4252 -1.1127</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1919</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.3821 -48.3539 -41.4814</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7326 2.8909 0.6660</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3570 -3.6147 3.2577 -0.7326 2.8909 0.6660</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">129.7861 6.4199 -1.5004 14.3709 -7.1774 -10.1689 22.0765 2.6402 -1.8750 -6.4780</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1147.7487 -188.5071 -62.5178 -5.9485 23.9525 -21.0129 -6.7017 -1.5558 -6.0363 -243.1908 -202.4608 -37.3683 10.5521 1.1545 -5.9470</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-666.0267518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.477E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.051E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2654306,-2.6874699,2.4220392,-0.5446963,2.149296,0.4951265</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H6O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4874348 -0.5607327 -0.4377649</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.06748936"
                        y3="-0.26046187"
                        z3="0.06397543">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001559 -0.000016244 0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000035058 0.000054709 0.000017669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015618 0.000106230 0.000013671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039433 0.000036807 0.000012641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020952 0.000030137 -0.000024932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016656 -0.000183660 -0.000032864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004163 0.000002406 0.000002261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005372 -0.000023846 0.000021078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001067 -0.000010061 -0.000005383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021019 -0.000005919 -0.000017287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006455 -0.000006009 0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000682 0.000015450 0.000012325</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.14315295"
                        y3="-0.93375945"
                        z3="-0.10303845"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.43607063"
                        y3="1.25655043"
                        z3="0.21598904"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.23251234"
                        y3="-0.56551114"
                        z3="-0.00664846"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.33772447"
                        y3="0.49902771"
                        z3="-0.06437691"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15489089"
                        y3="0.0501855"
                        z3="0.04819076"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.36023382"
                        y3="-1.20323546"
                        z3="0.88925564"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.27763127"
                        y3="-1.25010372"
                        z3="-0.87386854"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.27819138"
                        y3="1.09974208"
                        z3="-0.9850626"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.27024192"
                        y3="1.18717266"
                        z3="0.79245552"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.02394318"
                        y3="-0.94158934"
                        z3="-1.14309238"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.04255328"
                        y3="-0.5104174"
                        z3="-0.04027906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0959</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,2,3,1/CRV:3.3,5.1/rA:12SOO1CCC3HHHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s1;s2;/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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H6O2S)]</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="-3.06749"
                        y3="-0.26046"
                        z3="0.06398"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.14315"
                        y3="-0.93376"
                        z3="-0.10304"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.43607"
                        y3="1.25655"
                        z3="0.21599"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.23251"
                        y3="-0.56551"
                        z3="-0.00665"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.33772"
                        y3="0.49903"
                        z3="-0.06438"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15489"
                        y3="0.05019"
                        z3="0.04819"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.36023"
                        y3="-1.20324"
                        z3="0.88926"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.27763"
                        y3="-1.2501"
                        z3="-0.87387"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.27819"
                        y3="1.09974"
                        z3="-0.98506"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.27024"
                        y3="1.18717"
                        z3="0.79246"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.02394"
                        y3="-0.94159"
                        z3="-1.14309"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.04255"
                        y3="-0.51042"
                        z3="-0.04028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.0959</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/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,2,3,1/CRV:3.3,5.1/rA:12SOO1CCC3HHHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s1;s2;/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-16930.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=000006514-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">32 16 16 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.000180 0.000056 0.062447 0.014873</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">-1.457563e-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">275.6047014623</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">28</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.067489"
                                 y3="-0.260462"
                                 z3="0.063975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.143153"
                                 y3="-0.933759"
                                 z3="-0.103038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.436071"
                                 y3="1.25655"
                                 z3="0.215989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.232512"
                                 y3="-0.565511"
                                 z3="-0.006648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.337724"
                                 y3="0.499028"
                                 z3="-0.064377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.154891"
                                 y3="0.050185"
                                 z3="0.048191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.360234"
                                 y3="-1.203235"
                                 z3="0.889256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.277631"
                                 y3="-1.250104"
                                 z3="-0.873869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.278191"
                                 y3="1.099742"
                                 z3="-0.985063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.270242"
                                 y3="1.187173"
                                 z3="0.792456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.023943"
                                 y3="-0.941589"
                                 z3="-1.143092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.042553"
                                 y3="-0.510417"
                                 z3="-0.040279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,2,3,1/CRV:3.3,5.1/rA:12SOO1CCC3HHHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s1;s2;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 5.256616 0.000000 4.754628 2.323617 0.000000 2.852216 2.405968 2.480654 0.000000 1.893512 3.764423 2.889011 1.535601 0.000000 4.233821 1.402739 1.250014 1.518873 2.535204 0.000000 2.983143 2.706328 3.119382 1.107090 2.182339 2.138704 0.000000 3.105197 2.560166 3.226124 1.105792 2.199668 2.143144 1.765681 0.000000 2.480368 4.076603 2.972261 2.196317 1.100938 2.844129 3.107961 2.556416 0.000000 2.420006 4.117223 2.767898 2.188002 1.101027 2.779918 2.559597 3.114841 1.779686 0.000000 1.386665 5.270736 5.154672 3.037273 2.466240 4.457065 3.360691 2.776669 2.690661 3.369487 0.000000 6.116041 0.996031 2.401797 3.275701 4.495151 1.971134 3.594856 3.502232 4.706810 4.709083 6.180977 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H6O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.605466"
                                 y3="-0.112333"
                                 z3="-0.09768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.581001"
                                 y3="-0.9615"
                                 z3="0.009529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.942407"
                                 y3="1.272426"
                                 z3="-0.021618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.218376"
                                 y3="-0.510963"
                                 z3="-0.051326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.855277"
                                 y3="0.570119"
                                 z3="0.139984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.623911"
                                 y3="0.06368"
                                 z3="-0.016242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.080635"
                                 y3="-1.020806"
                                 z3="-1.02433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.144406"
                                 y3="-1.302181"
                                 z3="0.717621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.787034"
                                 y3="1.042121"
                                 z3="1.132265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.758952"
                                 y3="1.3628"
                                 z3="-0.618065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.594065"
                                 y3="-0.947635"
                                 z3="1.009108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.493142"
                                 y3="-0.561406"
                                 z3="0.008499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.0959</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,2,3,1/CRV:3.3,5.1/rA:12SOO1CCC3HHHHHH/rB:;;;s1s4;s2s3s4;s4;s4;s5;s5;s1;s2;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.4339613 1.1228246 1.0100134</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= 1378 NPrTT= 6698 LenC2= 1305 LenP2D= 4735.</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= 80 RedAO= T EigKep= 5.46D-03 NBF= 80</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80</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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12.</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">-665.865107019695</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.801775610508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063331409187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.954409645711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152634035203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.871415076563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082994569147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.015941780087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144526703524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026412317866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010470537779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026721553554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309235688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026755952709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034399154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757421599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001468890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757340881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757361243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757320848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757375733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757378863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757378894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757378897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.026757378893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-666.026757379</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">6.637503611514e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.125507855940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.201260359474e+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=6192160.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39026 IEndB=       39026 NGot=  2818572288 MDV=  2813282843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2813282843 LenY=  2813276002</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=   3240 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 2818572084 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=6159619.</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= 3240 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 3.73D-15 2.56D-09 XBig12= 7.46D+01 5.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 3.73D-15 2.56D-09 XBig12= 5.67D+01 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 3.73D-15 2.56D-09 XBig12= 1.82D-01 6.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 3.73D-15 2.56D-09 XBig12= 2.05D-04 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 3.73D-15 2.56D-09 XBig12= 1.43D-08 2.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.73D-15 2.56D-09 XBig12= 8.29D-13 1.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 169 with 39 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 53.43 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">71.197 -3.884 51.138 -1.196 -3.697 37.946</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">101.781 -9.880 104.491 -4.295 -9.594 62.374</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">PT105.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T12:09:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-88.08565 -18.82082 -18.77934 -10.05054 -9.94124 -9.93366 -7.68751 -5.71086 -5.70621 -5.69582 -1.02744 -0.94805 -0.75161 -0.68212 -0.59792 -0.54139 -0.45874 -0.45121 -0.42259 -0.39705 -0.37635 -0.35835 -0.34350 -0.32997 -0.29526 -0.28703 -0.24591 -0.20895</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="52">-0.06236 -0.00421 0.01350 0.03068 0.09605 0.10254 0.14089 0.15022 0.16169 0.18261 0.20096 0.22161 0.25356 0.25916 0.29119 0.34019 0.35462 0.36965 0.40650 0.41233 0.46964 0.49487 0.55011 0.56755 0.58938 0.61373 0.63398 0.67932 0.73112 0.78055 0.79365 0.83448 0.88648 0.90870 0.93070 1.00113 1.05156 1.07562 1.10040 1.31415 1.54357 1.65542 5.11014 5.14210 5.14401 7.31748 22.35423 22.52464 22.62060 41.43740 41.50877 191.54255</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">S O O C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">-0.007315 -0.413145 -0.234309 -0.409010 -0.697159 0.198002 0.272906 0.252441 0.273777 0.290304 0.094294 0.379215</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">S O O C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">0.086979 -0.033931 -0.234309 0.116337 -0.133078 0.198002</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">-4.66274687e-01 -6.28249323e-01 3.62779334e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.11966604e+01 -3.88398705e+00 5.11383960e+01 -1.19608366e+00 -3.69675582e+00 3.79463825e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.8706 0.0019 0.0027 0.0034 5.2898 15.6366 52.8650 81.2477 149.2047</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">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="30">50.7254 81.2038 149.1928 233.0220 269.6631 419.3656 507.3891 566.2625 641.5134 696.4109 733.4596 831.3747 873.7332 1029.9906 1033.8457 1091.7371 1159.2614 1237.4471 1270.5382 1278.8725 1358.5024 1438.6096 1454.8973 1665.4074 2436.0801 3007.0579 3054.0680 3059.5757 3127.6444 3510.3786</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">2.3305 3.3794 5.6717 1.1420 6.9655 4.7262 1.8363 4.9957 1.3219 3.4315 1.3262 1.5413 2.7015 1.7694 3.0321 2.4469 1.1450 1.3352 1.1454 1.4156 1.8871 1.0826 1.0892 8.3622 1.0383 1.0616 1.0599 1.0982 1.1067 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.0035 0.0131 0.0744 0.0365 0.2984 0.4897 0.2785 0.9438 0.3205 0.9805 0.4204 0.6277 1.2151 1.1060 1.9094 1.7183 0.9066 1.2046 1.0894 1.3641 2.0520 1.3201 1.3584 13.6650 3.6305 5.6557 5.8249 6.0569 6.3784 7.7250</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">1.5604 1.5506 1.7692 26.8532 1.8950 18.3164 32.7432 38.5401 132.3244 14.1139 11.1470 11.8810 4.4852 80.4528 129.0408 63.4147 5.2818 2.9121 7.7162 11.9556 75.0977 27.8541 15.9901 219.8845 30.6841 7.7038 11.7236 3.6540 8.2245 20.7507</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">16 8 8 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.00 0.03 -0.02 0.00 0.01 0.13 0.01 0.00 -0.16 0.00 -0.01 -0.09 0.00 -0.06 0.21 0.00 0.00 -0.04 0.04 0.24 -0.22 -0.04 -0.20 -0.29 0.01 -0.36 0.36 -0.03 0.17 0.45 0.03 -0.30 -0.28 0.00 0.02 0.12 0.02 -0.02 0.11 0.02 -0.02 0.15 -0.04 0.00 0.07 0.00 0.04 -0.32 0.00 0.03 -0.18 -0.01 0.01 -0.03 -0.08 0.25 -0.44 0.09 -0.12 -0.49 -0.15 0.04 -0.20 0.13 0.02 -0.21 -0.19 0.01 0.14 0.01 -0.04 0.34 0.02 0.16 0.03 -0.21 0.13 0.02 0.29 -0.02 0.04 -0.05 -0.27 -0.05 -0.11 -0.19 -0.08 0.02 -0.09 -0.01 -0.08 -0.29 -0.05 -0.06 -0.25 -0.03 -0.23 -0.14 -0.12 -0.21 -0.23 -0.11 0.23 0.32 0.15 -0.11 0.36 0.08 -0.02 0.02 0.02 0.01 0.00 0.00 0.05 -0.01 0.00 0.01 -0.01 0.02 -0.02 0.02 -0.05 0.02 -0.01 0.01 0.02 -0.08 0.06 0.03 0.05 0.09 -0.05 0.09 -0.08 -0.02 -0.04 -0.12 -0.44 -0.69 -0.52 0.01 0.01 0.00 0.32 0.05 0.02 -0.18 0.03 0.00 -0.30 0.02 0.00 -0.12 -0.02 0.04 0.10 -0.16 -0.06 -0.17 0.05 0.01 -0.23 -0.14 0.08 -0.22 0.03 0.11 0.13 -0.11 -0.08 0.15 -0.18 -0.09 0.15 -0.49 -0.39 -0.17 0.07 -0.03 -0.04 0.05 0.01 0.31 -0.04 0.01 -0.05 0.17 0.02 -0.12 -0.12 0.00 -0.08 -0.27 -0.04 0.03 0.19 -0.04 -0.26 -0.29 0.07 -0.39 -0.03 0.12 -0.15 -0.23 -0.06 -0.12 -0.27 -0.04 0.13 -0.01 -0.03 0.14 -0.44 0.05 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 0.02 -0.07 -0.03 0.01 0.02 -0.01 -0.02 -0.03 -0.01 0.01 0.25 -0.31 0.36 -0.22 0.18 -0.27 -0.30 0.00 0.06 -0.07 -0.02 -0.08 -0.09 -0.02 0.00 0.00 -0.02 -0.09 -0.65 0.09 -0.03 -0.01 -0.06 -0.25 0.01 0.27 0.13 0.01 -0.19 0.13 0.01 -0.11 0.11 0.02 -0.19 0.02 -0.06 -0.12 0.04 0.06 -0.21 0.18 0.06 0.00 0.03 0.07 -0.02 0.17 0.07 0.01 -0.01 0.01 -0.24 -0.69 0.20 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.10 0.10 -0.17 0.07 -0.08 0.13 0.11 -0.02 -0.08 0.04 0.00 0.08 0.06 -0.03 0.01 0.01 -0.01 -0.01 -0.94 0.12 -0.05 -0.02 0.10 0.10 -0.02 -0.04 -0.04 -0.01 -0.04 -0.08 0.00 -0.32 0.14 -0.01 0.05 -0.02 0.05 -0.05 -0.09 0.01 0.06 -0.03 0.04 -0.19 -0.19 0.17 -0.49 0.30 0.19 -0.51 0.15 0.13 0.12 0.14 0.05 0.02 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.09 0.04 0.09 0.01 -0.01 -0.07 0.17 0.27 -0.09 -0.11 -0.22 -0.18 -0.17 0.52 -0.15 0.02 -0.35 -0.34 0.42 -0.15 -0.11 0.02 0.02 -0.06 0.01 0.01 -0.01 -0.04 -0.04 0.01 -0.02 0.08 0.02 0.09 -0.10 0.07 0.05 0.00 0.02 -0.02 0.05 -0.07 0.20 0.22 -0.10 -0.01 -0.34 -0.17 0.20 0.12 -0.03 -0.26 -0.13 -0.07 -0.68 0.22 0.14 -0.09 -0.15 -0.01 0.01 0.02 0.00 0.07 0.07 0.01 0.05 -0.14 0.02 -0.21 0.17 0.10 0.07 -0.09 -0.02 0.02 -0.08 -0.10 -0.24 0.37 -0.03 -0.38 -0.10 -0.17 0.35 0.01 -0.05 -0.07 -0.10 -0.01 -0.48 0.16 0.10 0.15 0.23 0.00 -0.02 0.00 0.03 0.04 0.08 0.01 0.00 -0.01 0.02 0.01 -0.06 0.12 0.00 0.05 -0.13 -0.10 -0.04 -0.09 -0.05 0.25 -0.06 0.37 -0.24 -0.12 0.31 -0.29 0.05 -0.13 0.30 0.15 0.44 -0.17 -0.10 -0.12 -0.32 0.01 0.00 0.01 -0.02 0.10 0.16 -0.01 0.02 -0.06 -0.01 -0.09 -0.14 -0.11 0.15 0.11 0.11 -0.18 -0.07 0.07 0.03 -0.34 0.01 -0.12 0.02 0.09 -0.05 0.32 0.00 0.31 -0.03 -0.07 -0.26 0.10 0.05 -0.21 -0.60 0.00 0.01 0.00 -0.01 0.02 0.08 0.00 0.02 -0.02 0.00 0.13 0.18 -0.01 -0.11 -0.19 0.01 -0.13 -0.05 0.03 0.52 0.13 0.07 0.37 0.29 0.08 -0.11 -0.07 -0.06 -0.06 -0.28 -0.07 -0.19 0.07 0.05 -0.18 -0.41 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.01 0.02 -0.03 0.00 0.00 0.08 0.52 -0.02 0.03 -0.45 0.02 0.01 0.56 0.03 -0.01 -0.40 0.00 0.00 0.19 -0.07 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.04 0.00 0.00 -0.06 0.00 0.08 0.05 0.01 0.04 0.01 -0.01 0.08 0.04 0.00 -0.38 -0.02 -0.02 -0.42 -0.02 -0.02 -0.31 -0.02 -0.01 -0.47 -0.01 0.02 0.09 -0.03 -0.02 -0.25 -0.50 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.06 -0.01 0.01 -0.07 0.04 0.02 0.03 0.47 0.20 0.02 -0.40 -0.17 -0.06 -0.37 -0.21 0.01 0.52 0.20 0.07 -0.06 0.03 0.01 -0.07 -0.14 0.00 0.00 -0.01 0.00 0.04 -0.02 0.00 0.01 0.04 0.00 -0.01 0.02 0.02 0.11 0.01 -0.03 -0.12 -0.06 0.01 0.22 0.04 0.03 -0.07 -0.05 -0.03 -0.65 -0.07 -0.03 -0.53 0.04 0.08 0.07 -0.02 -0.01 0.19 0.38 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.02 0.00 0.20 0.01 0.01 -0.07 0.01 -0.01 -0.16 -0.06 0.01 -0.45 -0.04 -0.06 -0.67 -0.11 -0.01 0.19 -0.08 0.04 0.32 0.00 -0.06 -0.01 0.01 0.00 0.15 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.05 0.60 -0.34 -0.07 0.46 0.51 -0.02 -0.12 0.06 -0.03 -0.09 -0.10 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 0.08 0.01 0.01 0.00 0.00 0.04 -0.11 0.07 0.04 -0.08 -0.10 0.00 -0.61 0.32 -0.01 -0.46 -0.52 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 -0.11 0.38 0.00 -0.05 0.05 0.00 0.00 -0.01 0.00 0.26 -0.61 0.00 -0.18 0.14 -0.07 -0.25 0.13 0.12 0.03 -0.01 -0.01 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.19 -0.45 0.01 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.60 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 0.34 0.69 -0.04 0.43 -0.45 0.00 -0.03 -0.06 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.12 -0.12 -0.03 0.30 0.70 -0.05 0.43 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.08 -0.29 -0.53 -0.06 0.54 -0.52 0.00 0.00 -0.01 0.02 -0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.09 0.00 0.00 0.00 0.01 -0.06 -0.10 -0.01 0.10 -0.09 0.03 -0.28 -0.57 -0.06 0.54 -0.51 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 0.37 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="12">16 8 8 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="12">31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">106.00885</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">213.98500 1607.32243 1786.84874</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.43396 1.12282 1.01001</array>
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               </property>
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.087179</scalar>
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                             units="nonsi:hartree">-665.972273</scalar>
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               </property>
               <property>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.892</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">57.570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">18.871</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">18.564</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.789</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.683</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.598</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.428</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.894</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.234</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.640</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.104</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.511</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-25.061185</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-57.705510</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.109235e+16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">15.038362</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.721462e-38</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-38.141787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-87.824709</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.407505e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.610133</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.404883</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.404090</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.930452</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.133355</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.307060</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.073600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.169470</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.144602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.332957</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.377884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.870110</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.492429</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.133859</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.564165</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.299037</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.907319e+02</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">1.957760</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.460561e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.663287</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.527275</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.489182</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.126384</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.289691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.667038</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.170580</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.392774</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.137974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.317696</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.115229e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.061562</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.141751</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.039255</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.090388</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.029212</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.067262</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.429011e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.632468</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.574408</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.280630e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.448133</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.544791</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000006514</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1852 -1.5969 0.9221</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1920</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1444 2.5705 -1.4413</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1411 -3.7687 2.6276 1.1444 2.5705 -1.4413</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-963.6555 -187.6313 -61.0117 3.3049 15.7711 3.0364 -3.1655 2.5581 -0.5276 -239.6447 -193.0811 -37.2909 -10.4176 1.6210 0.0731</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="28">(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>
               </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">3.832E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.627E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.0871792</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.0945759</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H6O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4874724 -0.5607279 -0.4378048</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="108"
                         units="nonsi:unknown">-0.2558172 0.0403596 -0.1059843 -0.0209685 -0.1790441 0.150382 -0.1635324 0.1055962 0.0780978 -0.9392123 0.5454718 0.0778322 0.4901466 -0.6998565 -0.0371451 0.0795682 -0.0407222 -0.4374059 -0.6743729 -0.1835312 -0.0282028 0.1009758 -0.9572792 -0.0846393 0.0144321 -0.0863487 -0.3218785 -0.3175945 -0.0867557 -0.0158423 -0.3114898 -0.1479061 0.0107709 0.0422799 0.0171829 0.1095751 0.3925019 0.0539865 -0.0114181 0.1339966 0.1220085 -0.0484629 0.0949498 0.0122173 0.0699406 1.4079736 -0.165955 -0.0434123 -0.2639659 1.4225316 0.1574477 -0.076993 0.1597648 0.2326364 0.0847632 -0.0096081 0.0052363 0.0387607 0.0596259 0.0684682 -0.0225666 0.0795573 0.009563 0.0660141 -0.0084474 -0.0048181 0.0400973 0.0450335 -0.0797058 -0.0110832 -0.1044248 -0.0024064 -0.0348831 -0.0585296 0.0388323 -0.0127696 0.0089794 0.076455 0.0207618 0.1014726 -0.0363653 0.0578435 -0.0278776 -0.0140849 0.0130538 0.0420658 -0.0722284 0.0042674 -0.0801221 0.0150231 0.0291211 0.0046044 0.1185711 -0.0615122 0.0666739 -0.1153802 0.0383563 -0.1363672 -0.1093749 0.1836628 -0.1037178 -0.016709 -0.146325 0.2171671 -0.0259619 -0.0204403 -0.027806 0.392595</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
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                  <bond atomRefs2="a5 a10" order="S"/>
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                        inline="InChI=1S/C3H6O2S/c4-3(5)1-2-6/h4,6H,1-2H2">
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         </module>
      </module>
   </module>
</module>
