<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000032033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.0000" y3="1.4818" z3="0.0002"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.6421"
                        y3="-1.3491"
                        z3="0.7948"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.6419"
                        y3="-1.3493"
                        z3="-0.7946"/>
                  <atom elementType="C" id="a4" x3="1.3163" y3="0.3123" z3="0.5332"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3163"
                        y3="0.3122"
                        z3="-0.5333"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4416"
                        y3="0.2961"
                        z3="-0.4966"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4418"
                        y3="0.2961"
                        z3="0.4963"/>
                  <atom elementType="H" id="a8" x3="1.7139" y3="0.6729" z3="1.4869"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.7134"
                        y3="0.6728"
                        z3="-1.4872"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.8836"
                        y3="1.2937"
                        z3="-0.6037"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.2487"
                        y3="-0.3754"
                        z3="-0.1814"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.1068"
                        y3="-0.0257"
                        z3="-1.4892"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.8838"
                        y3="1.2937"
                        z3="0.6033"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.2489"
                        y3="-0.3753"
                        z3="0.1808"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1071"
                        y3="-0.0257"
                        z3="1.4889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.2378</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/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/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-3238.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=000032033.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000032033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 32 32 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 5 3 4 5 6 8 7 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8397 1.8399 2.0432 1.812 1.8121 1.5255 1.0944 1.5255 1.0944 1.0964 1.0962 1.0959 1.0964 1.0962 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 3 2 1 1 1 2 2 6 1 1 1 3 3 7 4 4 4 10 10 11 5 5 5 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 4 5 2 6 8 6 8 8 3 7 9 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">101.0568 96.9847 96.9853 111.0071 109.8144 107.6357 111.2354 108.149 108.8921 111.0029 109.8063 107.6304 111.2374 108.1482 108.9089 110.7121 110.8254 112.9054 106.7768 107.5707 107.7884 110.7145 110.8192 112.8991 106.7716 107.5741 107.801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">5 5 5 4 4 4 4 3 3 3 2 2 2 1 1 1 2 2 2 8 8 8 1 1 1 3 3 3 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">4 4 4 5 5 5 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="31">2 6 8 3 7 9 5 1 6 8 1 7 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="31">-17.0487 106.3707 -135.2257 -17.0165 106.3969 -135.187 -45.037 39.155 -83.4455 157.0206 39.1319 -83.4566 156.9883 60.1373 178.4303 -60.5352 -176.5773 -58.2843 62.7502 -57.4869 60.8061 -178.1594 60.1398 178.4239 -60.5344 -176.5845 -58.3004 62.7414 -57.4832 60.8009 -178.1573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2485 NPrTT= 11194 LenC2= 2361 LenP2D= 7518.</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= 110 RedAO= T EigKep= 7.83D-03 NBF= 110</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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 6 out of a maximum of 83</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="39">0.00416 0.00429 0.00433 0.02574 0.05113 0.05133 0.05644 0.05658 0.05687 0.05698 0.06267 0.07187 0.08486 0.09432 0.10430 0.16000 0.16000 0.16000 0.16010 0.16176 0.17012 0.17235 0.17763 0.18432 0.19480 0.21110 0.23007 0.24049 0.24571 0.29845 0.31424 0.34087 0.34103 0.34111 0.34146 0.34155 0.34312 0.34511 0.34974</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.04403465D-06.</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">0.00143206 0.00000213 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000295 0.00000201 0.00000201</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="73">3.62342 3.62343 4.30904 3.57912 3.57910 2.88951 2.08817 2.88951 2.08817 2.08870 2.08907 2.08509 2.08870 2.08907 2.08509 1.76243 1.60696 1.60697 1.92241 1.94181 1.83096 1.97248 1.81554 1.97185 1.92241 1.94179 1.83097 1.97249 1.81554 1.97185 1.92609 1.92780 1.92571 1.89534 1.88815 1.89990 1.92609 1.92780 1.92570 1.89534 1.88815 1.89990 -0.37873 1.82259 -2.32289 -0.37871 1.82261 -2.32287 -0.93505 0.81603 -1.36788 2.77019 0.81602 -1.36788 2.77019 0.94400 3.04001 -1.14172 3.11737 -1.06981 1.03165 -1.11018 0.98583 3.08729 0.94399 3.04000 -1.14173 3.11736 -1.06981 1.03164 -1.11018 0.98583 3.08729</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">-0.00020 -0.00020 0.00055 -0.00040 -0.00039 0.00005 0.00016 0.00005 0.00016 0.00001 0.00005 0.00006 0.00001 0.00005 0.00006 0.00005 -0.00005 -0.00005 0.00006 0.00000 0.00005 0.00002 0.00000 -0.00014 0.00006 0.00000 0.00005 0.00002 0.00000 -0.00014 -0.00007 -0.00005 0.00000 0.00006 0.00003 0.00003 -0.00007 -0.00005 0.00000 0.00006 0.00003 0.00003 -0.00005 0.00003 -0.00011 -0.00005 0.00002 -0.00011 0.00006 -0.00008 -0.00015 0.00001 -0.00008 -0.00015 0.00001 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00006 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="73">-0.00185 -0.00186 0.00321 -0.00180 -0.00180 -0.00016 -0.00019 -0.00016 -0.00019 0.00002 0.00012 0.00002 0.00002 0.00012 0.00002 -0.00099 -0.00090 -0.00091 0.00145 0.00060 -0.00109 -0.00001 -0.00019 -0.00086 0.00145 0.00061 -0.00109 -0.00001 -0.00019 -0.00086 0.00061 0.00031 -0.00049 -0.00024 -0.00004 -0.00016 0.00061 0.00031 -0.00049 -0.00024 -0.00004 -0.00016 -0.00054 0.00098 -0.00041 -0.00058 0.00094 -0.00044 0.00083 0.00010 -0.00182 -0.00063 0.00012 -0.00180 -0.00061 -0.00336 -0.00307 -0.00339 -0.00097 -0.00068 -0.00100 -0.00182 -0.00153 -0.00185 -0.00335 -0.00307 -0.00338 -0.00096 -0.00068 -0.00099 -0.00181 -0.00153 -0.00185</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="73">-0.00046 -0.00046 0.00294 -0.00148 -0.00147 0.00051 0.00074 0.00051 0.00074 -0.00002 0.00002 0.00023 -0.00002 0.00002 0.00023 0.00109 0.00055 0.00055 0.00016 0.00005 0.00116 -0.00011 0.00010 -0.00126 0.00016 0.00006 0.00115 -0.00012 0.00010 -0.00126 -0.00062 -0.00054 0.00049 0.00039 0.00011 0.00019 -0.00063 -0.00054 0.00049 0.00039 0.00011 0.00019 0.00045 0.00045 -0.00031 0.00048 0.00049 -0.00028 0.00158 -0.00182 -0.00193 -0.00038 -0.00184 -0.00196 -0.00041 0.00226 0.00200 0.00220 0.00242 0.00216 0.00237 0.00158 0.00132 0.00153 0.00225 0.00199 0.00220 0.00243 0.00217 0.00237 0.00158 0.00132 0.00153</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">-0.00231 -0.00232 0.00615 -0.00328 -0.00327 0.00034 0.00055 0.00034 0.00055 0.00000 0.00014 0.00025 0.00000 0.00014 0.00025 0.00010 -0.00035 -0.00036 0.00161 0.00065 0.00007 -0.00012 -0.00009 -0.00212 0.00161 0.00067 0.00007 -0.00013 -0.00009 -0.00213 -0.00002 -0.00023 0.00000 0.00015 0.00008 0.00003 -0.00002 -0.00023 0.00000 0.00015 0.00008 0.00003 -0.00009 0.00144 -0.00072 -0.00010 0.00144 -0.00072 0.00241 -0.00173 -0.00375 -0.00101 -0.00172 -0.00376 -0.00102 -0.00110 -0.00108 -0.00119 0.00146 0.00148 0.00137 -0.00024 -0.00021 -0.00032 -0.00110 -0.00108 -0.00119 0.00147 0.00149 0.00138 -0.00023 -0.00021 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">3.62111 3.62111 4.31519 3.57584 3.57583 2.88985 2.08871 2.88985 2.08871 2.08870 2.08921 2.08535 2.08870 2.08921 2.08535 1.76253 1.60661 1.60662 1.92402 1.94246 1.83104 1.97236 1.81545 1.96972 1.92402 1.94246 1.83103 1.97236 1.81545 1.96972 1.92607 1.92757 1.92571 1.89549 1.88822 1.89993 1.92607 1.92757 1.92571 1.89549 1.88822 1.89993 -0.37882 1.82403 -2.32360 -0.37881 1.82405 -2.32359 -0.93264 0.81431 -1.37162 2.76918 0.81430 -1.37164 2.76917 0.94289 3.03893 -1.14291 3.11882 -1.06833 1.03302 -1.11041 0.98562 3.08697 0.94289 3.03892 -1.14291 3.11883 -1.06832 1.03302 -1.11041 0.98563 3.08697</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">0.000551 0.000115 0.005871 0.001433</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">-5.106136e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 5 3 4 5 6 8 7 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.9174 1.9174 2.2802 1.894 1.894 1.5291 1.105 1.5291 1.105 1.1053 1.1055 1.1034 1.1053 1.1055 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 3 2 1 1 1 2 2 6 1 1 1 3 3 7 4 4 4 10 10 11 5 5 5 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 4 5 2 6 8 6 8 8 3 7 9 7 9 9 10 11 12 11 12 12 13 14 15 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">100.9795 92.0722 92.0726 110.1458 111.2573 104.9065 113.015 104.0227 112.9784 110.146 111.2565 104.9067 113.0153 104.0228 112.9786 110.3566 110.4549 110.3348 108.595 108.1829 108.8564 110.3567 110.4549 110.3346 108.5949 108.1829 108.8565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 5 5 4 4 4 4 3 3 3 2 2 2 1 1 1 2 2 2 8 8 8 1 1 1 3 3 3 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">4 4 4 5 5 5 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">2 6 8 3 7 9 5 1 6 8 1 7 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-21.6998 104.4266 -133.0916 -21.6987 104.4277 -133.0907 -53.5743 46.7551 -78.3736 158.7204 46.7545 -78.3735 158.7201 54.087 174.1795 -65.4159 178.6119 -61.2956 59.1091 -63.6084 56.4841 176.8887 54.0868 174.1793 -65.416 178.6116 -61.2959 59.1087 -63.6084 56.4842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.0000" y3="1.4818" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.6421"
                                 y3="-1.3491"
                                 z3="0.7948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.6419"
                                 y3="-1.3493"
                                 z3="-0.7946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.3163" y3="0.3123" z3="0.5332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3163"
                                 y3="0.3122"
                                 z3="-0.5333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.4416"
                                 y3="0.2961"
                                 z3="-0.4966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4418"
                                 y3="0.2961"
                                 z3="0.4963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="1.7139" y3="0.6729" z3="1.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.7134"
                                 y3="0.6728"
                                 z3="-1.4872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.8836"
                                 y3="1.2937"
                                 z3="-0.6037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.2487"
                                 y3="-0.3754"
                                 z3="-0.1814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.1068"
                                 y3="-0.0257"
                                 z3="-1.4892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.8838"
                                 y3="1.2937"
                                 z3="0.6033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.2489"
                                 y3="-0.3753"
                                 z3="0.1808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1071"
                                 y3="-0.0257"
                                 z3="1.4889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.2378</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.009597 0.000000 3.009796 2.043245 0.000000 1.839692 1.811969 2.891110 0.000000 1.839900 2.891210 1.812091 2.840423 0.000000 2.759367 2.759094 3.507723 1.525467 3.758114 0.000000 2.759418 3.508023 2.759240 3.758316 1.525479 4.983317 0.000000 2.408744 2.390866 3.852834 1.094377 3.659703 2.146112 4.288719 0.000000 2.408854 3.852789 2.390961 3.659380 1.094370 4.288032 2.146332 4.537803 0.000000 2.952156 3.736913 4.410334 2.170741 4.313636 1.096376 5.528570 2.474712 4.722129 0.000000 3.746495 2.948800 4.057248 2.172039 4.629887 1.096209 5.769920 2.497553 5.237010 1.759980 0.000000 2.988223 3.018839 3.128856 2.197552 3.570089 1.095856 4.973482 3.082139 3.883534 1.768713 1.771035 0.000000 2.952188 4.410559 3.737070 4.313803 2.170774 5.528551 1.096366 4.722816 2.474983 5.892347 6.403843 5.570050 0.000000 3.746570 4.057729 2.948988 4.630122 2.171989 5.769873 1.096234 5.237748 2.497699 6.403792 6.507687 5.620911 1.759933 0.000000 2.988085 3.129099 3.018791 3.570332 2.197461 4.973574 1.095826 3.884339 3.082219 5.570178 5.621102 5.160042 1.768719 1.771173 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9858715 1.5465516 1.1043049</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.89506 -9.89505 -7.71419 -7.71418 -7.69326 -5.73860 -5.73836 -5.73242 -5.73236 -5.72103 -5.72102 -5.71688 -5.71175 -5.70135 -0.82908 -0.74180 -0.71805 -0.64359 -0.62261 -0.53586 -0.53571 -0.43577 -0.42692 -0.40259 -0.38908 -0.36537 -0.36310 -0.34230 -0.32948 -0.31968 -0.30909 -0.27830 -0.25975 -0.20220 -0.18665</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="110">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="110">0.74104 1.22735 0.97758 1.00829 1.07628 0.82301 1.79226 1.79549 1.80867 0.21184 0.21192 0.20917 0.62242 0.65582 0.83362 0.37738 0.48355 0.80141 0.74110 1.22725 0.97856 1.00734 1.08569 0.89390 1.80098 1.79602 1.79894 0.21001 0.21136 0.21038 0.73802 0.66843 0.70957 0.65916 0.48283 0.64254 0.74110 1.22725 0.97856 1.00734 1.08570 0.89391 1.80098 1.79601 1.79894 0.21001 0.21136 0.21038 0.73800 0.66842 0.70958 0.65916 0.48291 0.64256 1.17437 0.81405 0.70795 0.84921 0.87078 0.80294 0.94783 0.17804 0.14508 0.30635 1.17437 0.81405 0.70796 0.84921 0.87071 0.80285 0.94782 0.17795 0.14509 0.30634 1.17425 0.81432 0.72777 0.63396 0.87702 0.93550 0.90173 0.12136 0.22448 0.15818 1.17425 0.81432 0.72778 0.63398 0.87700 0.93550 0.90175 0.12132 0.22446 0.15820 0.50913 0.15086 0.50914 0.15088 0.51203 0.25508 0.51200 0.25808 0.50811 0.23896 0.51203 0.25507 0.51199 0.25811 0.50812 0.23895</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 0.9630 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9630</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.4286 -70.6626 -65.7990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 2.6347 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5348 -5.6992 -0.8356 0.0000 2.6347 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0065 20.7349 -0.0084 -0.0011 13.7961 -0.0018 -0.0014 10.3263 -0.0018 3.5319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-809.2931 -568.7546 -245.1335 0.0015 -0.9769 0.0017 -0.0056 0.0009 -0.0060 -230.3309 -171.9297 -142.0664 0.0030 -2.4391 0.0038</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.000021"
                                 y3="1.570572"
                                 z3="-0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.626831"
                                 y3="-1.338934"
                                 z3="0.952276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.626846"
                                 y3="-1.338979"
                                 z3="-0.952409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.377005"
                                 y3="0.350691"
                                 z3="0.540454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.377031"
                                 y3="0.350652"
                                 z3="-0.540675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.489691"
                                 y3="0.271893"
                                 z3="-0.505369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.48972"
                                 y3="0.271906"
                                 z3="0.505149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.72822"
                                 y3="0.732678"
                                 z3="1.516046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.728241"
                                 y3="0.732592"
                                 z3="-1.516288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.878116"
                                 y3="1.281929"
                                 z3="-0.730359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.323849"
                                 y3="-0.352308"
                                 z3="-0.135695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.104925"
                                 y3="-0.165645"
                                 z3="-1.442371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.878147"
                                 y3="1.281952"
                                 z3="0.73009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.323878"
                                 y3="-0.352314"
                                 z3="0.135505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.104953"
                                 y3="-0.165586"
                                 z3="1.442173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.2378</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.124939 0.000000 3.124938 2.280248 0.000000 1.917431 1.893987 3.016461 0.000000 1.917434 3.016466 1.893978 2.958640 0.000000 2.853156 2.861772 3.536603 1.529060 3.867685 0.000000 2.853147 3.536611 2.861769 3.867688 1.529061 5.080913 0.000000 2.446971 2.412979 3.991412 1.105010 3.744146 2.208683 4.361793 0.000000 2.446976 3.991415 2.412972 3.744140 1.105009 4.361783 2.208685 4.598061 0.000000 2.983324 3.842976 4.382149 2.176122 4.359992 1.105291 5.600026 2.582687 4.705102 0.000000 3.842389 3.070996 4.153136 2.177519 4.770371 1.105489 5.881999 2.539976 5.348520 1.795281 0.000000 3.086309 3.048885 3.013195 2.174411 3.633680 1.103384 5.009495 3.114662 3.937696 1.788926 1.796670 0.000000 2.983310 4.382155 3.842972 4.359992 2.176124 5.600024 1.105290 4.705108 2.582691 5.938643 6.471874 5.625489 0.000000 3.842384 4.153147 3.071000 4.770377 2.177520 5.882001 1.105489 5.348531 2.539980 6.471878 6.653257 5.656539 1.795281 0.000000 3.086295 3.013202 3.048880 3.633684 2.174410 5.009497 1.103385 3.937708 3.114662 5.625493 5.656538 5.103299 1.788926 1.796671 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8051232 1.4260506 1.0611039</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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 2485 NPrTT= 11194 LenC2= 2355 LenP2D= 7408.</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= 110 RedAO= T EigKep= 8.86D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.75716906305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.80069626024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043527197187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.90573242154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105036161305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91282404743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007091625890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91971846869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006894421256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91976046250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041993816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91976165450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001191995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91988767791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126023413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91988784779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91988782048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91988786657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91988786678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91988786686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.91988786687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1350.91988787</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.347646369419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.333245021922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.069059686737e+03</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=19626957.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56200 IEndB=       56200 NGot=   939524096 MDV=   920829332</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829332 LenY=   920816791</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=   6105 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">-3.34851942e-05 3.78854549e-01 -2.06096965e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">16 16 16 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044369 0.036236204 -0.000010096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031037690 -0.027707154 0.075103466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031054865 -0.027671972 -0.075084231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027473869 0.008835962 -0.013115733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027400586 0.008844689 0.013122240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008324030 0.001993234 -0.002823604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008327837 0.001984792 0.002760233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002463568 -0.001344262 0.007813706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002448404 -0.001346895 -0.007805400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014888 0.006612566 -0.001260465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213391 -0.004633302 0.003086137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004504752 -0.001891212 -0.003322546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001011040 0.006622061 0.001262472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004199873 -0.004632053 -0.003065640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494620 -0.001902657 0.003339462</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075103466</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020340584</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94750236649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94752754735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025180857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94752486745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002679895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94753394290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009075449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94753397965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94753398200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94753398204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94753398208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94753398207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1350.94753398</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.346765869242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.290387998174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.048317654020e+03</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=19626957.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56200 IEndB=       56200 NGot=   939524096 MDV=   920829332</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829332 LenY=   920816791</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=   6105 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="110">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110</array>
                     <array dataType="xsd:string" dictRef="x:label" size="110">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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0.00324 -0.00407 -0.00372 -0.00451 0.01178 -0.01179 -0.01824 0.03081 -0.04131 -0.00141 -0.03940 0.06123 0.10385 0.08113 0.07050 0.04780 -0.07041 -0.00134 -0.02259 0.00702 -0.03786 0.03487 0.02059 -0.00109 -0.12439 0.04276 -0.27400 0.58108 -0.57695 0.49405 0.46245 0.29912 0.91859 1.00899 1.48777 -0.63029 -0.01793 0.16531 -0.23347 -0.20662 -0.34048 -0.28105 0.11707 0.20784 0.07638 0.31489 0.41418 0.67341 -0.21573 0.16278 -0.25053 -0.28656 0.01725 0.08463 0.10438 0.06044 -0.31953 0.08625 -0.56651 -0.48866 -0.29133 0.59174 -0.69252 -0.80698 -0.13645 -1.13497 0.36024 0.96800 1.79868 -0.93108 -0.26324 -0.12597 0.00343 0.02212 -0.01634 0.10230 -0.16267 0.03914 0.02170 -0.00576 -0.08122 -0.08372 0.11688 0.04250 0.08443 -0.06660 -0.09963 0.08945 -0.01531 0.02252 0.00748</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   S  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   S  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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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">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="110">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="110">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="110">0.74108 1.22730 0.97834 1.00811 1.07914 0.84470 1.79129 1.79426 1.80857 0.21227 0.21253 0.20962 0.60505 0.63375 0.82619 0.41644 0.51836 0.83459 0.74116 1.22717 0.97986 1.00713 1.09135 0.91010 1.80171 1.79588 1.79402 0.21093 0.21188 0.21259 0.73191 0.65861 0.62232 0.73717 0.52096 0.64629 0.74116 1.22717 0.97986 1.00713 1.09135 0.91010 1.80171 1.79588 1.79402 0.21093 0.21188 0.21259 0.73191 0.65861 0.62232 0.73716 0.52096 0.64629 1.17455 0.81405 0.71075 0.85176 0.83739 0.76930 0.92783 0.18489 0.16324 0.27052 1.17455 0.81405 0.71075 0.85176 0.83739 0.76930 0.92784 0.18489 0.16323 0.27053 1.17427 0.81435 0.72851 0.64414 0.87395 0.93238 0.89659 0.12035 0.21800 0.15362 1.17427 0.81435 0.72851 0.64414 0.87395 0.93238 0.89659 0.12035 0.21800 0.15362 0.50539 0.17303 0.50539 0.17303 0.50702 0.26195 0.50746 0.26594 0.50398 0.24295 0.50702 0.26195 0.50746 0.26594 0.50398 0.24295</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S S C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.258426 0.098960 0.098963 -0.704291 -0.704292 -0.556167 -0.556168 0.321572 0.321573 0.231037 0.226606 0.253070 0.231037 0.226606 0.253070</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.31539676e-06 3.41070697e-01 -1.36024174e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.8669 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8669</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.0726 -70.7028 -65.2992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0001 2.6885 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6189 -6.0112 -0.6077 0.0001 2.6885 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0022 16.2200 0.0187 0.0011 12.9643 0.0054 0.0002 7.5719 0.0070 3.1991</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-829.3161 -590.2355 -286.6553 -0.0006 -9.2148 -0.0006 0.0015 -3.7565 0.0013 -238.4698 -184.0845 -149.6522 -0.0001 -6.1435 -0.0005</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">-1350.947534</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.418E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.474E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.921005,-4.46921,-0.451795,0.0000678,1.9988431,0.0000308</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8S3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000023 0.3410707 -0.0000136</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.00002054"
                        y3="1.57057237"
                        z3="-0.00012913">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000273 -0.000211985 -0.000000465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000618669 0.000333123 0.000391599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000618195 0.000331097 -0.000392151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000713454 -0.000283920 -0.000155209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000713110 -0.000281976 0.000156637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000191731 0.000038557 -0.000000828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000192095 0.000037990 0.000000365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000184654 0.000050856 0.000085424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000184762 0.000051000 -0.000085343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000045712 0.000030563 0.000007345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006890 -0.000043594 0.000025288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000049680 -0.000019371 -0.000065794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000045769 0.000030685 -0.000007459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006771 -0.000043603 -0.000025178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000049575 -0.000019424 0.000065771</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.62683125"
                        y3="-1.338934"
                        z3="0.9522758"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.62684617"
                        y3="-1.33897872"
                        z3="-0.95240883"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.37700451"
                        y3="0.3506906"
                        z3="0.54045415"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.377031"
                        y3="0.35065221"
                        z3="-0.54067543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.48969101"
                        y3="0.27189334"
                        z3="-0.50536875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48972008"
                        y3="0.27190575"
                        z3="0.50514939"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.72821965"
                        y3="0.73267796"
                        z3="1.51604609"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.72824109"
                        y3="0.73259208"
                        z3="-1.51628767"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.87811618"
                        y3="1.28192931"
                        z3="-0.73035858"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.32384931"
                        y3="-0.35230773"
                        z3="-0.13569498"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.10492458"
                        y3="-0.16564477"
                        z3="-1.44237058"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.87814731"
                        y3="1.28195159"
                        z3="0.73009049"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.32387768"
                        y3="-0.35231441"
                        z3="0.13550535"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10495262"
                        y3="-0.16558559"
                        z3="1.4421727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.2378</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000032033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.00002"
                        y3="1.57057"
                        z3="-0.00013"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.62683"
                        y3="-1.33893"
                        z3="0.95228"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.62685"
                        y3="-1.33898"
                        z3="-0.95241"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.37701"
                        y3="0.35069"
                        z3="0.54045"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.37703"
                        y3="0.35065"
                        z3="-0.54068"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.48969"
                        y3="0.27189"
                        z3="-0.50537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48972"
                        y3="0.27191"
                        z3="0.50515"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.72822"
                        y3="0.73268"
                        z3="1.51605"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.72824"
                        y3="0.73259"
                        z3="-1.51629"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.87812"
                        y3="1.28193"
                        z3="-0.73036"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.32385"
                        y3="-0.35231"
                        z3="-0.1357"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.10493"
                        y3="-0.16565"
                        z3="-1.44237"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.87815"
                        y3="1.28195"
                        z3="0.73009"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.32388"
                        y3="-0.35231"
                        z3="0.13551"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10495"
                        y3="-0.16559"
                        z3="1.44217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.2378</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/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/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-3634.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=000032033-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000032033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 32 32 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000736 0.000248 0.006946 0.002818</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.584433e-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">544.3569361029</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.000021"
                                 y3="1.570572"
                                 z3="-0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.626831"
                                 y3="-1.338934"
                                 z3="0.952276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.626846"
                                 y3="-1.338979"
                                 z3="-0.952409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.377005"
                                 y3="0.350691"
                                 z3="0.540454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.377031"
                                 y3="0.350652"
                                 z3="-0.540675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.489691"
                                 y3="0.271893"
                                 z3="-0.505369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.48972"
                                 y3="0.271906"
                                 z3="0.505149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.72822"
                                 y3="0.732678"
                                 z3="1.516046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.728241"
                                 y3="0.732592"
                                 z3="-1.516288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.878116"
                                 y3="1.281929"
                                 z3="-0.730359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.323849"
                                 y3="-0.352308"
                                 z3="-0.135695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.104925"
                                 y3="-0.165645"
                                 z3="-1.442371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.878147"
                                 y3="1.281952"
                                 z3="0.73009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.323878"
                                 y3="-0.352314"
                                 z3="0.135505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.104953"
                                 y3="-0.165586"
                                 z3="1.442173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.2378</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.124939 0.000000 3.124937 2.280248 0.000000 1.917431 1.893988 3.016462 0.000000 1.917434 3.016466 1.893979 2.958641 0.000000 2.853156 2.861772 3.536602 1.529060 3.867685 0.000000 2.853146 3.536611 2.861770 3.867689 1.529060 5.080913 0.000000 2.446972 2.412980 3.991412 1.105009 3.744146 2.208683 4.361793 0.000000 2.446976 3.991415 2.412973 3.744141 1.105010 4.361783 2.208685 4.598062 0.000000 2.983324 3.842976 4.382148 2.176121 4.359992 1.105291 5.600026 2.582687 4.705102 0.000000 3.842390 3.070996 4.153135 2.177518 4.770370 1.105489 5.881999 2.539975 5.348519 1.795281 0.000000 3.086310 3.048886 3.013196 2.174412 3.633681 1.103384 5.009496 3.114662 3.937697 1.788926 1.796669 0.000000 2.983309 4.382155 3.842973 4.359992 2.176123 5.600023 1.105290 4.705108 2.582691 5.938643 6.471873 5.625489 0.000000 3.842384 4.153148 3.071001 4.770377 2.177520 5.882001 1.105489 5.348532 2.539980 6.471878 6.653257 5.656540 1.795281 0.000000 3.086295 3.013202 3.048881 3.633686 2.174410 5.009497 1.103385 3.937709 3.114663 5.625493 5.656538 5.103300 1.788926 1.796671 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.000009"
                                 y3="1.661238"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.682092"
                                 y3="-1.248288"
                                 z3="-0.91359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.68208"
                                 y3="-1.248292"
                                 z3="0.913584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.406588"
                                 y3="0.441346"
                                 z3="-0.458142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.406589"
                                 y3="0.441329"
                                 z3="0.45815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.455448"
                                 y3="0.362572"
                                 z3="0.651683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.455453"
                                 y3="0.36256"
                                 z3="-0.651673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.814909"
                                 y3="0.823312"
                                 z3="-1.411253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.814906"
                                 y3="0.82329"
                                 z3="1.411266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.829882"
                                 y3="1.372613"
                                 z3="0.899239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.310016"
                                 y3="-0.261637"
                                 z3="0.332024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.015918"
                                 y3="-0.074946"
                                 z3="1.564289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.82989"
                                 y3="1.372601"
                                 z3="-0.899223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.31002"
                                 y3="-0.261653"
                                 z3="-0.332016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.015921"
                                 y3="-0.074952"
                                 z3="-1.564281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.2378</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,4,5,1,2,3/E:(1,2)(3,4)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8051232 1.4260506 1.0611039</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= 2485 NPrTT= 11194 LenC2= 2355 LenP2D= 7408.</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= 110 RedAO= T EigKep= 8.86D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.79266743003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.84936349283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056696062799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.92994685520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080583362367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.93616639090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006219535702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94749761392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011331223019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94753962805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042014128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94754702960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007401555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94754740174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94760584255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058440805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94760600198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94760599792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94760600521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94760600562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94760600563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.94760600564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1350.94760601</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.346765570212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.290387289075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.048317176754e+03</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=19627137.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56380 IEndB=       56380 NGot=   939524096 MDV=   920829152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829152 LenY=   920816611</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=   6105 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523832 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=19608736.</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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 5.83D-15 2.08D-09 XBig12= 1.84D+02 6.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 5.83D-15 2.08D-09 XBig12= 4.13D+01 1.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 5.83D-15 2.08D-09 XBig12= 5.62D-01 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 5.83D-15 2.08D-09 XBig12= 2.58D-04 2.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 5.83D-15 2.08D-09 XBig12= 4.44D-08 3.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.83D-15 2.08D-09 XBig12= 5.60D-12 3.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.83D-15 2.08D-09 XBig12= 7.14D-16 4.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 216 with 48 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 91.00 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">105.380 0.000 93.479 9.866 0.000 74.128</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">190.041 0.000 201.925 54.711 0.000 160.299</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">PT267.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 02:36:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-88.11417 -88.11416 -88.09038 -9.97478 -9.97477 -9.90021 -9.90021 -7.71323 -7.71322 -7.69079 -5.73763 -5.73761 -5.73288 -5.73287 -5.72093 -5.72093 -5.71455 -5.70981 -5.69931 -0.78463 -0.72669 -0.68004 -0.63673 -0.62089 -0.53343 -0.52308 -0.41496 -0.41490 -0.39989 -0.38210 -0.36373 -0.36086 -0.33542 -0.32091 -0.31591 -0.30450 -0.27294 -0.24216 -0.20217 -0.19947</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="70">-0.11284 -0.03481 -0.01378 -0.00076 0.04089 0.09929 0.10383 0.11312 0.12266 0.16207 0.16310 0.17227 0.17334 0.17487 0.18197 0.24530 0.25764 0.26773 0.27673 0.29467 0.30791 0.32681 0.32837 0.33237 0.34843 0.40985 0.43511 0.47734 0.50127 0.52910 0.54807 0.56621 0.59876 0.59929 0.63027 0.65403 0.66536 0.76870 0.83960 0.87203 0.89285 0.94747 0.95188 1.02361 1.07630 1.08786 1.09885 1.10166 1.11243 1.18154 1.23368 5.06493 5.11573 5.12113 5.13014 5.13227 5.14826 5.15257 5.17236 5.21955 7.29610 7.35519 7.42745 22.47949 22.48298 22.59903 22.62691 191.51066 191.58791 191.66373</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S S C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.258381 0.098962 0.098966 -0.704299 -0.704300 -0.556106 -0.556106 0.321564 0.321565 0.231028 0.226593 0.253064 0.231029 0.226593 0.253064</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">S S S C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.258381 0.098962 0.098966 -0.382734 -0.382735 0.154580 0.154579</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.43309863e-07 3.41061198e-01 8.94477779e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.05380207e+02 -1.69808847e-05 9.34794870e+01 9.86599282e+00 1.54881213e-05 7.41284232e+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">-0.0012 0.0024 0.0026 12.0003 16.2497 21.8638 74.1246 133.8469 250.0990</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="39">73.9564 133.8436 250.0988 254.6952 270.3393 284.7853 316.2336 329.6470 394.0020 412.7184 456.8725 574.7700 578.0537 596.4965 636.4586 972.7548 980.1505 1032.6738 1047.6254 1071.7853 1077.9685 1134.7967 1164.7432 1244.5674 1252.4196 1390.2914 1390.9011 1449.7147 1450.1479 1465.1719 1465.6446 2984.8880 2984.9498 3048.6362 3049.6965 3080.9559 3081.2449 3101.0372 3101.7830</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">3.9204 4.8961 1.5637 1.2698 1.5148 3.3202 3.4149 5.5135 14.1276 5.0383 11.6476 3.5066 4.4946 6.5151 4.5596 1.4044 1.4673 1.3169 1.3203 3.4318 3.2257 1.1696 1.1963 1.2316 1.2355 1.1976 1.2002 1.0391 1.0398 1.0448 1.0451 1.0353 1.0352 1.0848 1.0855 1.1002 1.0997 1.0996 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0126 0.0517 0.0576 0.0485 0.0652 0.1587 0.2012 0.3530 1.2922 0.5056 1.4324 0.6825 0.8849 1.3658 1.0882 0.7830 0.8305 0.8274 0.8538 2.3226 2.2085 0.8874 0.9562 1.1240 1.1418 1.3638 1.3680 1.2866 1.2884 1.3215 1.3227 5.4346 5.4346 5.9406 5.9481 6.1531 6.1512 6.2301 6.2338</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">2.2899 1.3582 0.0501 0.9059 0.5322 2.0300 0.5700 0.0078 0.9925 7.0427 0.0052 0.7074 4.7503 8.9973 6.5414 32.1329 1.4978 4.3184 24.2092 5.6979 0.1367 0.5001 1.1424 18.5935 2.3700 43.6633 0.3248 24.8369 6.7660 5.1462 12.8715 47.5347 0.5315 1.4131 0.2811 5.3546 23.6618 18.0059 0.9069</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">16 16 16 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">-0.01 0.00 0.17 0.05 -0.01 0.05 0.05 0.01 0.05 0.04 0.02 -0.06 0.04 -0.02 -0.06 -0.13 0.06 -0.22 -0.13 -0.06 -0.22 0.20 0.01 -0.13 0.20 -0.01 -0.13 -0.13 0.07 -0.28 -0.10 0.09 -0.35 -0.28 0.05 -0.16 -0.13 -0.07 -0.28 -0.10 -0.09 -0.35 -0.28 -0.05 -0.16 0.00 -0.05 0.00 -0.14 -0.07 0.10 0.14 -0.07 -0.10 -0.04 0.00 -0.01 0.04 0.00 0.01 -0.15 0.20 -0.11 0.15 0.20 0.11 0.07 -0.03 -0.08 -0.07 -0.03 0.08 -0.08 0.25 -0.23 -0.18 0.26 -0.14 -0.29 0.22 -0.03 0.07 0.25 0.23 0.18 0.26 0.14 0.29 0.22 0.03 0.00 -0.01 0.00 -0.02 0.04 0.00 0.02 0.04 0.00 -0.04 0.01 0.03 0.04 0.01 -0.03 -0.09 -0.08 -0.01 0.09 -0.08 0.01 -0.03 0.05 0.04 0.03 0.05 -0.04 0.09 -0.09 0.27 -0.20 0.18 -0.24 -0.22 -0.44 -0.12 -0.09 -0.09 -0.27 0.20 0.18 0.24 0.22 -0.44 0.12 0.02 0.00 0.01 -0.03 -0.04 0.01 -0.03 0.04 0.01 0.02 -0.01 -0.01 0.02 0.01 -0.01 0.02 -0.05 -0.01 0.02 0.05 -0.01 0.03 0.02 0.00 0.03 -0.02 0.00 0.28 -0.03 0.29 -0.14 0.26 -0.18 -0.07 -0.42 -0.15 0.28 0.03 0.29 -0.14 -0.26 -0.18 -0.07 0.42 -0.15 0.00 -0.01 0.00 0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.04 0.00 -0.03 -0.04 0.00 0.03 0.09 0.08 0.01 -0.09 0.08 -0.01 0.03 -0.02 -0.04 -0.03 -0.02 0.04 0.42 0.15 0.23 -0.13 0.40 -0.03 0.04 -0.20 -0.10 -0.42 0.15 -0.23 0.13 0.40 0.03 -0.04 -0.20 0.10 -0.06 0.00 -0.10 0.10 0.10 0.01 0.10 -0.10 0.01 -0.06 0.01 0.06 -0.06 -0.01 0.06 -0.10 0.08 0.03 -0.10 -0.08 0.03 -0.07 -0.05 0.03 -0.07 0.05 0.03 0.18 0.15 0.20 -0.28 0.39 -0.10 -0.25 -0.19 -0.03 0.18 -0.15 0.20 -0.28 -0.39 -0.10 -0.25 0.19 -0.03 0.13 0.00 -0.10 -0.03 0.08 0.06 -0.03 -0.08 0.06 0.03 0.07 0.06 0.03 -0.07 0.06 -0.08 -0.16 -0.06 -0.08 0.16 -0.06 0.04 0.09 0.06 0.04 -0.09 0.06 -0.34 -0.27 -0.02 0.10 -0.31 -0.26 -0.15 -0.18 -0.04 -0.34 0.27 -0.02 0.10 0.31 -0.26 -0.15 0.18 -0.04 0.00 0.21 0.00 -0.11 -0.06 0.08 0.11 -0.06 -0.08 0.11 0.09 -0.09 -0.11 0.09 0.09 0.13 -0.14 -0.11 -0.13 -0.14 0.11 0.10 0.05 -0.10 -0.10 0.05 0.10 0.01 -0.24 0.10 0.22 -0.21 -0.20 0.21 -0.27 -0.20 -0.01 -0.24 -0.10 -0.22 -0.21 0.20 -0.21 -0.27 0.20 0.00 0.23 0.00 0.29 -0.11 0.27 -0.29 -0.11 -0.27 -0.01 -0.01 0.15 0.01 -0.01 -0.15 -0.14 0.01 0.06 0.14 0.01 -0.06 -0.02 -0.23 0.07 0.02 -0.23 -0.07 -0.10 0.03 0.02 -0.16 0.11 -0.11 -0.35 -0.05 0.12 0.10 0.03 -0.02 0.16 0.11 0.11 0.35 -0.05 -0.12 0.15 0.00 -0.01 0.02 -0.13 -0.10 0.02 0.13 -0.10 0.00 -0.08 0.18 0.00 0.08 0.18 -0.18 0.04 0.07 -0.18 -0.04 0.07 0.03 0.01 0.21 0.03 -0.01 0.21 -0.17 0.10 -0.16 -0.15 0.07 -0.06 -0.43 0.11 0.22 -0.17 -0.10 -0.16 -0.15 -0.07 -0.06 -0.43 -0.11 0.22 0.00 0.32 0.00 -0.05 -0.17 -0.25 0.05 -0.17 0.25 -0.07 -0.03 0.13 0.07 -0.03 -0.13 -0.18 0.04 0.10 0.18 0.04 -0.10 -0.12 -0.01 0.15 0.12 -0.01 -0.15 -0.13 0.10 -0.03 -0.21 0.11 0.01 -0.36 0.05 0.19 0.13 0.10 0.03 0.21 0.11 -0.01 0.36 0.05 -0.19 0.00 -0.03 0.00 -0.02 0.02 -0.01 0.02 0.02 0.01 0.26 -0.04 0.20 -0.26 -0.04 -0.20 0.05 0.00 -0.02 -0.05 0.00 0.02 0.19 -0.04 0.22 -0.19 -0.04 -0.22 -0.01 0.03 -0.21 0.12 0.06 -0.34 -0.32 0.00 0.15 0.01 0.03 0.21 -0.12 0.06 0.34 0.32 0.00 -0.15 0.12 0.00 0.04 0.06 -0.05 0.01 0.06 0.05 0.01 -0.25 0.16 -0.15 -0.25 -0.16 -0.15 -0.08 0.00 0.05 -0.08 0.00 0.05 -0.18 0.14 -0.18 -0.18 -0.14 -0.18 -0.14 -0.08 0.31 -0.07 -0.11 0.25 0.26 -0.05 -0.13 -0.14 0.08 0.31 -0.07 0.11 0.25 0.26 0.05 -0.13 0.17 0.00 0.05 -0.03 0.10 0.02 -0.03 -0.10 0.02 -0.12 -0.38 -0.12 -0.12 0.38 -0.12 -0.02 -0.05 -0.01 -0.02 0.05 -0.01 -0.07 -0.23 -0.09 -0.07 0.23 -0.09 0.25 0.09 -0.19 -0.21 0.07 0.26 0.02 0.08 0.03 0.25 -0.09 -0.19 -0.21 -0.07 0.26 0.02 -0.08 0.03 0.00 0.11 0.00 -0.03 0.09 0.02 0.03 0.09 -0.02 -0.02 -0.34 -0.06 0.02 -0.34 0.06 0.02 -0.04 -0.03 -0.02 -0.04 0.03 -0.02 -0.32 -0.05 0.02 -0.32 0.05 0.31 0.12 -0.25 -0.18 0.12 0.17 -0.04 0.09 0.06 -0.31 0.12 0.25 0.18 0.12 -0.17 0.04 0.09 -0.06 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.08 0.02 0.00 -0.08 -0.02 0.00 0.10 -0.02 -0.01 0.10 0.02 -0.01 -0.42 0.03 0.15 -0.42 -0.03 0.15 0.05 0.03 -0.28 0.10 0.11 -0.29 -0.26 0.01 0.16 0.05 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                     </module>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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               </property>
               <property>
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</module>
