<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-2.0242"
                        y3="0.1391"
                        z3="0.0052"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5151"
                        y3="-0.4846"
                        z3="-0.0110"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2812"
                        y3="0.8099"
                        z3="-1.2529"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.2665"
                        y3="0.7807"
                        z3="1.2814"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.8780"
                        y3="-0.4065"
                        z3="-0.0242"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.1121"
                        y3="0.4909"
                        z3="-0.0051"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5915"
                        y3="0.4067"
                        z3="-0.0072"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.3943"
                        y3="-0.3256"
                        z3="0.0215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8889"
                        y3="-1.4106"
                        z3="-0.0077"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.8902"
                        y3="-1.0514"
                        z3="-0.9119"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.8881"
                        y3="-1.0846"
                        z3="0.8385"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.0852"
                        y3="1.1432"
                        z3="0.8756"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.1148"
                        y3="1.1391"
                        z3="-0.8891"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.5472"
                        y3="1.0320"
                        z3="0.8914"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5376"
                        y3="1.0536"
                        z3="-0.8897"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.4376"
                        y3="-0.9596"
                        z3="0.9128"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.4682"
                        y3="-0.9683"
                        z3="-0.8616"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.2654"
                        y3="0.3369"
                        z3="0.0333"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6120"
                        y3="-1.9777"
                        z3="0.8830"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.9606"
                        y3="-1.2016"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6225"
                        y3="-1.9569"
                        z3="-0.9145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C 5 H 12 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.11669999999998</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/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/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-7690.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=000015953.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000015953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 4 9 7 6 7 10 11 8 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.633 1.4487 1.4488 1.7747 1.4209 1.526 1.5221 1.0973 1.0973 1.5203 1.0963 1.0962 1.0956 1.0955 1.0946 1.0947 1.0945 1.0916 1.0919 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 2 2 3 3 4 1 6 6 6 7 7 10 5 5 5 8 8 12 2 2 2 5 5 14 6 6 6 16 16 17 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">3 4 9 4 9 9 7 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">109.4005 109.4164 96.701 122.0213 108.1545 108.1571 118.6923 111.6676 110.2889 110.2497 109.4168 109.2173 105.8263 111.4959 109.884 109.8548 109.0376 109.2447 107.2213 108.8505 109.1897 109.2643 110.3805 110.3695 108.7647 111.0178 110.9848 110.2641 108.3087 108.079 108.0802 108.9125 108.1209 108.9129 109.9925 110.8487 109.9938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 4 9 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 2 2 9 9 9 9 9 9 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">7 7 7 19 20 21 19 20 21 19 20 21 5 14 15 8 12 13 8 12 13 8 12 13 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">68.038 -68.0316 179.9996 60.5067 -179.9954 -60.4956 173.4923 -67.0097 52.49 -52.497 67.0009 -173.4993 179.9967 59.4351 -59.4102 178.2313 57.2179 -60.5139 -59.8814 179.1052 61.3734 56.6252 -64.3882 177.88 -179.3544 -59.5291 60.7354 58.257 178.0824 -61.6532 -57.1534 62.6719 -177.0636 -60.3365 60.1811 179.9124 61.1696 -178.3128 -58.5815 178.0543 -61.4281 58.3032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3403 NPrTT= 16514 LenC2= 3159 LenP2D= 10598.</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= 122 RedAO= T EigKep= 5.12D-03 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 109</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="57">0.00422 0.00474 0.00497 0.00705 0.01414 0.02177 0.03655 0.03731 0.04904 0.04942 0.05583 0.05588 0.05609 0.05669 0.06617 0.06646 0.08113 0.08209 0.08426 0.09733 0.11220 0.12038 0.12078 0.12178 0.13449 0.14891 0.15750 0.16000 0.16000 0.16007 0.16062 0.16315 0.19396 0.21668 0.21878 0.22066 0.22464 0.25765 0.27670 0.29822 0.30339 0.32121 0.33982 0.34081 0.34101 0.34172 0.34178 0.34254 0.34277 0.34358 0.34539 0.34625 0.34651 0.35288 0.41058 0.61962 0.96489</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.18768908D-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">0.00141755 0.00000116 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">3.52617 3.06317 3.06309 3.58216 2.80765 2.92716 2.89994 2.09111 2.09111 2.91769 2.09452 2.09449 2.09260 2.09260 2.08991 2.08992 2.08833 2.07354 2.07562 2.07353 1.91542 1.91572 1.63374 2.08879 1.92826 1.92795 1.97550 1.94507 1.91720 1.91725 1.90561 1.90565 1.87152 1.95613 1.91083 1.91080 1.91203 1.91208 1.85946 1.84231 1.91382 1.91376 1.93855 1.93864 1.91545 1.93825 1.93832 1.94043 1.88057 1.88185 1.88187 1.84924 1.84953 1.84933 1.96902 1.96507 1.96905 1.16195 -1.16752 3.13894 1.04522 3.14113 -1.04606 3.01111 -1.17616 0.91983 -0.92093 1.17498 -3.01221 3.14102 1.05158 -1.05265 -3.14143 1.01641 -1.01605 -1.02716 3.13069 1.09822 1.02740 -1.09793 -3.13040 3.13998 -1.07016 1.06695 1.01896 3.09201 -1.05407 -1.02211 1.05094 -3.09514 -1.04626 1.04609 3.14154 1.07839 -3.11244 -1.01700 3.11227 -1.07857 1.01688</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">0.00048 -0.00056 -0.00057 0.00004 -0.00004 0.00010 0.00017 0.00001 0.00000 -0.00004 0.00006 0.00007 0.00005 0.00005 0.00005 0.00004 0.00003 0.00001 0.00006 0.00001 0.00013 0.00012 -0.00025 -0.00018 0.00009 0.00009 0.00031 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 0.00002 0.00002 0.00007 0.00007 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00005 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00005 0.00003 -0.00003 -0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">0.00225 -0.00094 -0.00094 -0.00124 -0.00041 0.00031 0.00044 0.00025 0.00023 0.00048 0.00042 0.00043 0.00048 0.00047 0.00036 0.00035 0.00024 0.00023 0.00040 0.00023 0.00019 0.00019 0.00024 -0.00079 0.00022 0.00020 0.00054 -0.00052 0.00008 0.00013 -0.00009 -0.00002 0.00045 0.00029 -0.00002 -0.00003 0.00017 0.00008 -0.00054 -0.00044 0.00077 0.00074 -0.00021 -0.00020 -0.00061 -0.00004 -0.00005 0.00019 -0.00019 0.00005 0.00004 0.00107 -0.00007 0.00107 -0.00058 -0.00061 -0.00058 -0.00061 0.00013 -0.00023 0.00012 -0.00006 -0.00023 0.00048 0.00031 0.00013 -0.00024 -0.00042 -0.00059 -0.00021 -0.00012 -0.00031 0.00011 -0.00029 0.00038 -0.00029 -0.00069 -0.00001 0.00039 -0.00002 0.00066 0.00016 0.00071 -0.00035 0.00045 0.00100 -0.00006 -0.00002 0.00052 -0.00054 0.00033 0.00003 0.00017 0.00062 0.00032 0.00046 0.00011 -0.00019 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00122 -0.00029 -0.00030 0.00018 -0.00031 0.00003 0.00039 -0.00019 -0.00020 -0.00045 -0.00017 -0.00017 -0.00019 -0.00020 -0.00018 -0.00018 -0.00011 -0.00013 -0.00016 -0.00013 0.00056 0.00055 -0.00097 -0.00037 0.00007 0.00006 0.00049 0.00014 -0.00008 -0.00008 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00011 -0.00006 0.00017 -0.00007 -0.00042 -0.00046 0.00039 0.00039 0.00013 -0.00008 -0.00010 -0.00003 0.00004 0.00009 0.00009 -0.00022 -0.00018 -0.00022 0.00012 0.00029 0.00012 -0.00011 -0.00053 -0.00032 -0.00002 -0.00008 -0.00014 0.00018 0.00012 0.00006 -0.00022 -0.00028 -0.00034 -0.00012 -0.00032 0.00006 -0.00039 -0.00026 -0.00046 -0.00031 -0.00018 -0.00038 -0.00039 -0.00026 -0.00046 0.00005 -0.00028 0.00044 0.00004 -0.00029 0.00043 0.00002 -0.00031 0.00041 0.00006 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 0.00009 0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">0.00347 -0.00122 -0.00124 -0.00105 -0.00072 0.00034 0.00083 0.00006 0.00004 0.00003 0.00025 0.00027 0.00029 0.00027 0.00018 0.00017 0.00012 0.00010 0.00025 0.00009 0.00075 0.00074 -0.00072 -0.00116 0.00029 0.00026 0.00104 -0.00038 0.00000 0.00005 -0.00006 -0.00004 0.00046 0.00031 -0.00001 -0.00003 0.00006 0.00001 -0.00037 -0.00052 0.00035 0.00028 0.00018 0.00019 -0.00047 -0.00012 -0.00015 0.00016 -0.00015 0.00014 0.00013 0.00085 -0.00025 0.00085 -0.00047 -0.00033 -0.00046 -0.00072 -0.00040 -0.00055 0.00010 -0.00014 -0.00037 0.00067 0.00043 0.00020 -0.00046 -0.00070 -0.00093 -0.00033 -0.00044 -0.00025 -0.00027 -0.00055 -0.00007 -0.00060 -0.00087 -0.00040 0.00000 -0.00027 0.00020 0.00021 0.00043 0.00008 0.00050 0.00071 0.00037 0.00000 0.00021 -0.00013 0.00038 0.00002 0.00018 0.00061 0.00025 0.00041 0.00020 -0.00016 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">3.52963 3.06194 3.06186 3.58111 2.80694 2.92751 2.90077 2.09117 2.09115 2.91771 2.09476 2.09475 2.09289 2.09287 2.09009 2.09009 2.08845 2.07364 2.07587 2.07362 1.91617 1.91646 1.63302 2.08763 1.92854 1.92822 1.97653 1.94469 1.91720 1.91730 1.90556 1.90561 1.87198 1.95643 1.91082 1.91077 1.91209 1.91209 1.85909 1.84179 1.91418 1.91404 1.93873 1.93884 1.91498 1.93813 1.93817 1.94059 1.88042 1.88199 1.88200 1.85010 1.84928 1.85019 1.96855 1.96475 1.96859 1.16123 -1.16792 3.13839 1.04531 3.14099 -1.04643 3.01177 -1.17574 0.92003 -0.92140 1.17428 -3.01314 3.14069 1.05114 -1.05290 3.14148 1.01587 -1.01612 -1.02776 3.12982 1.09783 1.02740 -1.09821 -3.13019 3.14019 -1.06973 1.06703 1.01946 3.09272 -1.05370 -1.02211 1.05115 -3.09527 -1.04588 1.04611 -3.14146 1.07900 -3.11220 -1.01658 3.11247 -1.07873 1.01689</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">0.000567 0.000112 0.006774 0.001417</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">-2.142816e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 4 9 7 6 7 10 11 8 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.866 1.621 1.6209 1.8956 1.4857 1.549 1.5346 1.1066 1.1066 1.544 1.1084 1.1084 1.1074 1.1074 1.1059 1.1059 1.1051 1.0973 1.0984 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 2 2 3 3 4 1 6 6 6 7 7 10 5 5 5 8 8 12 2 2 2 5 5 14 6 6 6 16 16 17 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">3 4 9 4 9 9 7 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">109.7454 109.7628 93.6064 119.6789 110.481 110.4635 113.1878 111.4443 109.8477 109.8502 109.1836 109.1858 107.23 112.0777 109.4825 109.481 109.5511 109.5542 106.5391 105.5564 109.654 109.6504 111.0707 111.0762 109.7473 111.0538 111.0575 111.1786 107.7486 107.8223 107.8231 105.9538 105.97 105.9589 112.8165 112.5904 112.8183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">3 4 9 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">2 2 2 9 9 9 9 9 9 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">7 7 7 19 20 21 19 20 21 19 20 21 5 14 15 8 12 13 8 12 13 8 12 13 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">66.5749 -66.8939 179.848 59.8866 179.9737 -59.9346 172.5237 -67.3892 52.7025 -52.7656 67.3215 -172.5868 179.9672 60.2511 -60.3121 180.0091 58.2363 -58.2152 -58.8521 179.3751 62.9236 58.8659 -62.9069 -179.3584 179.9073 -61.3156 61.1317 58.3819 177.159 -60.3937 -58.5627 60.2144 -177.3383 -59.9465 59.9365 -180.0032 61.7871 -178.33 -58.2696 178.3198 -61.7973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.0242"
                                 y3="0.1391"
                                 z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5151"
                                 y3="-0.4846"
                                 z3="-0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.2812"
                                 y3="0.8099"
                                 z3="-1.2529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.2665"
                                 y3="0.7807"
                                 z3="1.2814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.8780"
                                 y3="-0.4065"
                                 z3="-0.0242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.1121"
                                 y3="0.4909"
                                 z3="-0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5915"
                                 y3="0.4067"
                                 z3="-0.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.3943"
                                 y3="-0.3256"
                                 z3="0.0215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8889"
                                 y3="-1.4106"
                                 z3="-0.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.8902"
                                 y3="-1.0514"
                                 z3="-0.9119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.8881"
                                 y3="-1.0846"
                                 z3="0.8385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.0852"
                                 y3="1.1432"
                                 z3="0.8756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.1148"
                                 y3="1.1391"
                                 z3="-0.8891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.5472"
                                 y3="1.0320"
                                 z3="0.8914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.5376"
                                 y3="1.0536"
                                 z3="-0.8897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.4376"
                                 y3="-0.9596"
                                 z3="0.9128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.4682"
                                 y3="-0.9683"
                                 z3="-0.8616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.2654"
                                 y3="0.3369"
                                 z3="0.0333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6120"
                                 y3="-1.9777"
                                 z3="0.8830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.9606"
                                 y3="-1.2016"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6225"
                                 y3="-1.9569"
                                 z3="-0.9145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.11669999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7653375 0.5230125 0.5147148</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.02234 0.01853 0.03106 0.07362 0.08899 0.09162 0.09267 0.10827 0.12388 0.14759 0.14905 0.15999 0.16265 0.16778 0.17666 0.18150 0.19589 0.19962 0.22613 0.22963 0.23609 0.23733 0.25827 0.26015 0.26429 0.28440 0.28680 0.31807 0.32542 0.35608 0.39297 0.40032 0.42578 0.46602 0.48012 0.49964 0.56655 0.57579 0.60592 0.61284 0.61653 0.70350 0.73434 0.75367 0.78861 0.79908 0.83032 0.83388 0.85692 0.92056 0.94630 0.97478 0.98732 1.01389 1.04360 1.05251 1.05604 1.08431 1.10703 1.11055 1.13142 1.13659 1.18427 1.22775 1.37304 1.47153 1.54109 1.70925 5.03483 5.10563 5.11112 7.21959 22.47236 22.53054 22.56763 22.63168 22.66359 41.47604 41.49413 41.53546 191.45773</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="122">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|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|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dictRef="g:orbitalcoeff"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">0.74094 1.22754 0.97473 1.00695 1.18510 0.29993 1.79742 1.80023 1.80094 0.20923 0.20815 0.20722 0.71245 0.75264 0.76105 0.46913 0.41646 0.21324 1.13232 0.85935 0.93189 0.95721 0.96138 1.15201 1.34667 0.19800 0.42382 0.50141 1.13256 0.85903 0.96025 1.01340 1.19440 1.20359 1.00596 0.45065 0.42396 0.30386 1.13256 0.85903 0.96026 1.01340 1.19554 1.20841 0.99992 0.45138 0.42770 0.29944 1.17425 0.81422 0.72797 0.59516 0.85203 0.89018 0.93983 0.03332 0.12783 0.20409 1.17425 0.81431 0.72609 0.58926 0.85893 0.89036 0.93051 0.04960 0.13584 0.18945 1.17433 0.81419 0.74697 0.59758 0.77043 0.86053 0.99001 0.01041 0.10255 0.19308 1.17421 0.81435 0.72705 0.67090 0.88906 0.90898 0.92649 0.15493 0.19496 0.22467 1.17410 0.81425 0.73447 0.75804 0.94082 0.85648 0.98800 0.18753 0.10822 0.21065 0.51570 0.26980 0.51556 0.27159 0.51826 0.27898 0.51831 0.27733 0.51850 0.25179 0.51856 0.25136 0.51504 0.27094 0.51504 0.27114 0.51523 0.26218 0.50210 0.21990 0.50216 0.22010 0.50208 0.21991</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.6421 0.0531 0.0305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9119 0.4594 -5.3713 11.6421 0.0531 0.0305</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.8702 -1.8231 -0.5783 6.4802 -27.0625 -0.1697 24.7251 -7.5334 0.1039 -0.1431</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.159672"
                                 y3="0.170302"
                                 z3="-0.001408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.461772"
                                 y3="-0.603624"
                                 z3="-0.003557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.404977"
                                 y3="0.956356"
                                 z3="-1.397636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.411531"
                                 y3="0.93528"
                                 z3="1.405273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.936461"
                                 y3="-0.41984"
                                 z3="0.000671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.182909"
                                 y3="0.499789"
                                 z3="0.004331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636991"
                                 y3="0.396439"
                                 z3="0.002596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.499333"
                                 y3="-0.306982"
                                 z3="0.002218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.05282"
                                 y3="-1.501636"
                                 z3="-0.015746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.954177"
                                 y3="-1.073118"
                                 z3="-0.892308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.953196"
                                 y3="-1.078955"
                                 z3="0.889369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.153312"
                                 y3="1.159006"
                                 z3="0.89486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.15407"
                                 y3="1.164992"
                                 z3="-0.881741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.563191"
                                 y3="1.02526"
                                 z3="0.911098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.565642"
                                 y3="1.033616"
                                 z3="-0.900261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.567582"
                                 y3="-0.95829"
                                 z3="0.893409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.56838"
                                 y3="-0.952443"
                                 z3="-0.893162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.378183"
                                 y3="0.362985"
                                 z3="0.004813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.729989"
                                 y3="-2.023835"
                                 z3="0.8937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.126625"
                                 y3="-1.270635"
                                 z3="-0.015824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.726842"
                                 y3="-2.009966"
                                 z3="-0.931895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.11669999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 1.865966 0.000000 1.620959 2.855353 0.000000 1.620919 2.855624 2.802995 0.000000 4.138427 2.405268 4.764164 4.765951 0.000000 5.352734 3.808054 5.779137 5.783602 1.548988 0.000000 2.805793 1.485746 3.395250 3.398726 1.534581 2.548016 0.000000 6.676089 4.969969 7.157172 7.160434 2.565356 1.543974 3.925874 0.000000 1.895599 2.742281 2.893276 2.892941 5.105240 6.549078 4.149425 7.646080 0.000000 4.389026 2.616698 4.834909 5.326532 1.106569 2.188099 2.166894 2.804454 5.101177 0.000000 4.389739 2.618267 5.326026 4.834681 1.106570 2.188132 2.166922 2.804603 5.104712 1.781686 0.000000 5.478013 4.121025 6.015910 5.592678 2.184732 1.108370 2.776601 2.181215 6.813537 3.100688 2.539444 0.000000 5.477248 4.119893 5.586831 6.021554 2.184701 1.108355 2.776403 2.181244 6.810751 2.539486 3.100682 1.776611 0.000000 2.996265 2.130823 3.760987 3.016832 2.191589 2.821572 1.107357 4.253721 4.507747 3.096822 2.521965 2.593622 3.153799 0.000000 2.996762 2.130776 3.012959 3.766791 2.191657 2.820168 1.107356 4.252717 4.505900 2.523176 3.096940 3.151860 2.591826 1.811380 0.000000 6.879707 5.121009 7.584941 7.249527 2.830143 2.198585 4.251869 1.105930 7.693654 3.167310 2.617173 2.546194 3.107652 4.468773 4.816687 0.000000 6.879132 5.120107 7.247462 7.587190 2.830124 2.198636 4.251786 1.105935 7.691174 2.616987 3.167429 3.107677 2.546357 4.817489 4.468377 1.786580 0.000000 7.540319 5.919415 7.930733 7.935266 3.529629 2.199533 4.741311 1.105097 8.634758 3.819821 3.819970 2.525051 2.525049 4.944098 4.942617 1.786741 1.786755 0.000000 2.437358 2.822566 3.773246 3.019848 5.014584 6.490148 4.241267 7.483677 1.097271 5.102460 4.777555 6.689073 6.924085 4.488019 4.840194 7.374953 7.589924 8.498793 0.000000 2.438322 3.725078 3.135756 3.134825 6.122511 7.520911 5.046931 8.679638 1.098371 6.146820 6.149824 7.728518 7.725970 5.303272 5.301808 8.747200 8.744946 9.644196 1.828972 0.000000 2.437428 2.823146 3.019864 3.773095 5.014436 6.488493 4.240215 7.482668 1.097265 4.774012 5.107498 6.925000 6.683412 4.840820 4.483842 7.592521 7.371575 8.497043 1.825650 1.828986 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1562786 0.4811566 0.4729670</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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3403 NPrTT= 16514 LenC2= 3129 LenP2D= 10338.</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= 122 RedAO= T EigKep= 5.57D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21.</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">-820.089655301318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.130912417205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041257115887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.469913420666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339001003461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.772863984492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.697049436174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.542046847632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.769182863140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.616428241410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074381393778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618225018675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001796777265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618374023279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149004605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618381129110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007105831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618459979520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078850409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618459069838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000909682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618460263652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001193814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618460265175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618460272480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618460272833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618460272845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.618460272849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-820.618460273</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.193369330658e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.127421568922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.907778292251e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29190391.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64708 IEndB=       64708 NGot=   402653184 MDV=   374437221</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437221 LenY=   374421896</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=   7503 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">7.46755234e-01 -1.14719508e+00 -1.70745746e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010374099 -0.106631481 -0.001129253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055919207 -0.059975565 -0.001140263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030404289 0.091608787 -0.153922718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028544174 0.087973482 0.156246491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007039611 -0.003512868 0.000224592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001484646 0.000108709 0.000139263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024567208 0.018922046 -0.000063781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005177540 0.000569721 -0.000263627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015799979 -0.037518178 -0.000347308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070363 -0.002643221 -0.006108248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044974 -0.002813896 0.006092752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180236 0.005640968 0.005443597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000825521 0.005623485 -0.005454036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001391532 0.005798660 0.006889011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137313 0.006068968 -0.006798226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002175 -0.004695075 0.005334931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318075 -0.004795381 -0.005227401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006993591 0.002432798 0.000076785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332608 -0.002515887 0.003157354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004454039 0.002770006 0.000056364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292734 -0.002416077 -0.003206280</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.156246491</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.037266542</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">-820.693553428393</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693562508253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009079860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693485201758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000077306495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693569812883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084611125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574851324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005038441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574878359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574880905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574883012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574883085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574883082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-820.693574883</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.176226718700e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.056815194773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.571222871918e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29186345.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64708 IEndB=       64708 NGot=   402653184 MDV=   374437221</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437221 LenY=   374421896</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=   7503 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="122">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">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 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 V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-88.313317 -18.805305 -18.782050 -18.782042 -9.963464 -9.955695 -9.905717 -9.903978 -9.889289 -7.904239 -5.923851 -5.922834 -5.921375 -0.997951 -0.920221 -0.895184 -0.738598 -0.721925 -0.658585 -0.600903 -0.561243 -0.530811 -0.476377 -0.446997 -0.445176 -0.436717 -0.415865 -0.397885 -0.388510 -0.388265 -0.368500 -0.334879 -0.329335 -0.313014 -0.302168 -0.291750 -0.265175 -0.262708 -0.258460 -0.254594 -0.239203 -0.119221 -0.061531 -0.016415 0.015044 0.054930 0.084546 0.085512 0.096349 0.123100 0.133383 0.139168 0.147289 0.150415 0.156839 0.171820 0.176243 0.185280 0.190866 0.219287 0.224479 0.225420 0.232550 0.244356 0.254181 0.266153 0.289394 0.290384 0.310613 0.325822 0.347292 0.387540 0.393670 0.414764 0.455142 0.466346 0.490312 0.511898 0.575870 0.615904 0.635097 0.644144 0.681350 0.735896 0.739736 0.764691 0.789912 0.819893 0.829931 0.851368 0.908038 0.933291 0.973147 0.981106 1.012989 1.020981 1.030742 1.033958 1.073904 1.085197 1.091590 1.123264 1.128316 1.172237 1.218174 1.356067 1.366315 1.433916 1.652763 5.032341 5.035622 5.117526 7.209991 22.469209 22.495827 22.567613 22.624087 22.648882 41.390235 41.398710 41.476391 191.428170</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">121.098415 29.118474 29.118941 29.118998 15.953761 15.959114 15.957632 15.959156 15.957766 18.407123 17.470270 17.475188 17.476665 2.573484 2.677176 2.873655 1.755020 1.517758 1.536556 2.329415 1.873969 1.240486 1.806968 2.011513 1.308304 1.150387 1.247613 1.675757 1.467760 1.288305 1.490852 1.748155 1.148510 1.500240 1.204717 1.061287 2.235843 2.122124 2.180769 2.315236 2.397975 3.418961 2.995745 2.638053 2.926242 1.685728 1.069353 1.128594 1.081427 1.095222 1.196500 1.157102 1.300642 1.445540 1.166003 0.835074 1.208133 1.308855 1.109951 1.314427 1.261125 1.403330 1.685843 1.535745 1.540509 1.162458 1.031340 1.196434 1.828893 1.462840 1.878944 1.359292 2.180263 2.474553 2.527205 2.451002 2.399453 2.718940 2.710028 2.476111 2.355535 2.555637 2.682550 2.498469 2.729200 2.711502 2.623505 2.685438 2.869764 3.069451 2.978008 3.048150 3.096589 3.096755 2.451470 2.844187 2.852599 2.588532 2.602074 2.779438 2.638512 2.675324 2.596523 2.571704 2.742216 4.840449 3.123308 4.507223 4.976431 13.842762 13.879080 13.801410 29.679360 57.411063 57.395169 57.404969 57.391184 57.371304 105.857903 105.856358 105.848079 495.191963</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.176226718700D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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   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">9   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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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="122">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="122">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="122">0.74109 1.22731 0.97802 1.00538 1.17435 0.50965 1.79634 1.79690 1.79636 0.21048 0.20917 0.20797 0.67339 0.69748 0.70384 0.53757 0.42242 0.25780 1.13269 0.85906 0.96356 0.96656 0.90476 1.06129 1.34177 0.27175 0.40316 0.51487 1.13289 0.85888 0.98272 1.01827 1.17165 1.16710 0.91376 0.48375 0.45729 0.33302 1.13289 0.85888 0.98273 1.01824 1.17100 1.17229 0.90923 0.48338 0.46001 0.33056 1.17430 0.81424 0.72789 0.61058 0.83876 0.88454 0.93615 0.03601 0.12660 0.20775 1.17431 0.81433 0.72488 0.60890 0.84525 0.88126 0.92372 0.05353 0.13941 0.18247 1.17444 0.81417 0.74757 0.62063 0.76204 0.83942 0.97559 0.01777 0.09376 0.21177 1.17426 0.81438 0.72558 0.68408 0.87860 0.90249 0.91974 0.15578 0.19812 0.22672 1.17430 0.81424 0.73938 0.79154 0.92379 0.78259 0.98561 0.19647 0.10969 0.21428 0.51159 0.27616 0.51161 0.27609 0.51345 0.28688 0.51345 0.28688 0.51276 0.26251 0.51275 0.26245 0.51057 0.27705 0.51057 0.27706 0.51070 0.26864 0.49991 0.21151 0.50066 0.21810 0.49992 0.21155</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.054481 -0.419467 -0.519333 -0.519200 -0.356802 -0.348055 -0.257172 -0.679753 -0.731875 0.212250 0.212301 0.199670 0.199672 0.224724 0.224805 0.212377 0.212368 0.220655 0.288578 0.281244 0.288534</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">5.85570570e-01 -1.32460930e+00 -1.07425315e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4884 -3.3668 -0.0273</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6812</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.4801 -63.6281 -69.4039</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4563 0.1252 0.0671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6906 -0.4574 -6.2332 13.4563 0.1252 0.0671</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.5008 -7.2604 -0.0089 8.5797 -35.2107 -0.3423 27.5026 -9.1518 0.1196 -0.1708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2580.2995 -305.6092 -242.1056 112.7863 0.0288 19.7511 -0.1774 -0.9386 -0.0503 -497.7306 -531.5278 -87.6640 0.3362 -0.5681 18.9013</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">-820.6935749</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.528E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.647E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9743176,-0.3400845,-4.6342331,10.0044345,0.0930589,0.0499157</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H12O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5855706 -1.3246093 -0.0107425</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.15967169"
                        y3="0.17030163"
                        z3="-0.00140825">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000530053 0.000612183 0.000006452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000419551 -0.000132889 0.000006873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011617 -0.000161227 0.000559552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013291 -0.000159653 -0.000564344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024970 -0.000285998 0.000007557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000090222 -0.000092385 0.000004406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009399 -0.000006698 -0.000001896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003373 0.000090228 0.000003454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000174792 -0.000064073 -0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000287 0.000025946 -0.000026275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000949 0.000023164 0.000014514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001078 0.000056536 0.000036581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000780 0.000054670 -0.000044491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000043203 0.000056078 0.000020429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043949 0.000048339 -0.000019906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015906 -0.000034236 0.000032818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018227 -0.000029329 -0.000032235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018572 0.000021333 -0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000026387 -0.000027807 0.000009379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000052944 0.000032276 0.000000907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027410 -0.000026458 -0.000011238</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46177155"
                        y3="-0.60362391"
                        z3="-0.00355734"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.40497678"
                        y3="0.95635606"
                        z3="-1.39763551"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.41153101"
                        y3="0.93528015"
                        z3="1.40527293"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.93646101"
                        y3="-0.4198403"
                        z3="0.00067089"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.18290882"
                        y3="0.4997893"
                        z3="0.00433086"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63699077"
                        y3="0.39643868"
                        z3="0.00259606"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.49933318"
                        y3="-0.30698152"
                        z3="0.00221804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05281974"
                        y3="-1.50163632"
                        z3="-0.01574587"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.9541772"
                        y3="-1.07311769"
                        z3="-0.89230764"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.9531958"
                        y3="-1.07895544"
                        z3="0.88936884"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.15331196"
                        y3="1.15900555"
                        z3="0.89485984"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.15406997"
                        y3="1.16499222"
                        z3="-0.88174097"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.56319108"
                        y3="1.02526022"
                        z3="0.91109834"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.56564154"
                        y3="1.03361555"
                        z3="-0.90026116"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.56758242"
                        y3="-0.95829019"
                        z3="0.89340878"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.56837983"
                        y3="-0.95244316"
                        z3="-0.89316175"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.37818282"
                        y3="0.36298524"
                        z3="0.00481321"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.72998886"
                        y3="-2.02383475"
                        z3="0.89370009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.12662517"
                        y3="-1.27063528"
                        z3="-0.01582449"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.72684162"
                        y3="-2.00996606"
                        z3="-0.93189488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.11669999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H12O3S)]</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="-2.15967"
                        y3="0.1703"
                        z3="-0.00141"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46177"
                        y3="-0.60362"
                        z3="-0.00356"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.40498"
                        y3="0.95636"
                        z3="-1.39764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.41153"
                        y3="0.93528"
                        z3="1.40527"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.93646"
                        y3="-0.41984"
                        z3="0.00067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.18291"
                        y3="0.49979"
                        z3="0.00433"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63699"
                        y3="0.39644"
                        z3="0.0026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.49933"
                        y3="-0.30698"
                        z3="0.00222"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05282"
                        y3="-1.50164"
                        z3="-0.01575"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.95418"
                        y3="-1.07312"
                        z3="-0.89231"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.9532"
                        y3="-1.07896"
                        z3="0.88937"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.15331"
                        y3="1.15901"
                        z3="0.89486"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.15407"
                        y3="1.16499"
                        z3="-0.88174"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.56319"
                        y3="1.02526"
                        z3="0.9111"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.56564"
                        y3="1.03362"
                        z3="-0.90026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.56758"
                        y3="-0.95829"
                        z3="0.89341"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.56838"
                        y3="-0.95244"
                        z3="-0.89316"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.37818"
                        y3="0.36299"
                        z3="0.00481"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.72999"
                        y3="-2.02384"
                        z3="0.8937"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.12662"
                        y3="-1.27064"
                        z3="-0.01582"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.72684"
                        y3="-2.00997"
                        z3="-0.9319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <formula concise="C 5 H 12 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.11669999999998</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/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/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-11677.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=000015953-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000612 0.000165 0.012265 0.004243</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">-3.534502e-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">561.3766406678</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.159672"
                                 y3="0.170302"
                                 z3="-0.001408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.461772"
                                 y3="-0.603624"
                                 z3="-0.003557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.404977"
                                 y3="0.956356"
                                 z3="-1.397636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.411531"
                                 y3="0.93528"
                                 z3="1.405273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.936461"
                                 y3="-0.41984"
                                 z3="0.000671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.182909"
                                 y3="0.499789"
                                 z3="0.004331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636991"
                                 y3="0.396439"
                                 z3="0.002596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.499333"
                                 y3="-0.306982"
                                 z3="0.002218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.05282"
                                 y3="-1.501636"
                                 z3="-0.015746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.954177"
                                 y3="-1.073118"
                                 z3="-0.892308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.953196"
                                 y3="-1.078955"
                                 z3="0.889369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.153312"
                                 y3="1.159006"
                                 z3="0.89486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.15407"
                                 y3="1.164992"
                                 z3="-0.881741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.563191"
                                 y3="1.02526"
                                 z3="0.911098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.565642"
                                 y3="1.033616"
                                 z3="-0.900261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.567582"
                                 y3="-0.95829"
                                 z3="0.893409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.56838"
                                 y3="-0.952443"
                                 z3="-0.893162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.378183"
                                 y3="0.362985"
                                 z3="0.004813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.729989"
                                 y3="-2.023835"
                                 z3="0.8937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.126625"
                                 y3="-1.270635"
                                 z3="-0.015824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.726842"
                                 y3="-2.009966"
                                 z3="-0.931895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.11669999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 1.865966 0.000000 1.620959 2.855353 0.000000 1.620918 2.855624 2.802996 0.000000 4.138427 2.405268 4.764164 4.765951 0.000000 5.352734 3.808055 5.779138 5.783602 1.548988 0.000000 2.805794 1.485747 3.395251 3.398726 1.534581 2.548015 0.000000 6.676089 4.969969 7.157172 7.160434 2.565356 1.543974 3.925874 0.000000 1.895599 2.742281 2.893276 2.892941 5.105240 6.549078 4.149425 7.646080 0.000000 4.389026 2.616699 4.834909 5.326532 1.106570 2.188100 2.166894 2.804454 5.101177 0.000000 4.389739 2.618268 5.326026 4.834681 1.106570 2.188131 2.166922 2.804602 5.104712 1.781687 0.000000 5.478013 4.121025 6.015911 5.592678 2.184732 1.108370 2.776601 2.181216 6.813538 3.100689 2.539444 0.000000 5.477248 4.119894 5.586831 6.021554 2.184700 1.108355 2.776403 2.181244 6.810751 2.539486 3.100682 1.776611 0.000000 2.996265 2.130823 3.760987 3.016832 2.191589 2.821572 1.107356 4.253721 4.507747 3.096822 2.521965 2.593623 3.153799 0.000000 2.996762 2.130777 3.012960 3.766791 2.191656 2.820167 1.107355 4.252716 4.505900 2.523177 3.096940 3.151859 2.591826 1.811380 0.000000 6.879707 5.121009 7.584941 7.249526 2.830143 2.198584 4.251868 1.105930 7.693654 3.167311 2.617172 2.546194 3.107652 4.468773 4.816686 0.000000 6.879133 5.120108 7.247463 7.587190 2.830124 2.198636 4.251786 1.105935 7.691174 2.616987 3.167429 3.107677 2.546357 4.817489 4.468377 1.786581 0.000000 7.540320 5.919415 7.930733 7.935266 3.529629 2.199533 4.741311 1.105097 8.634758 3.819821 3.819969 2.525051 2.525049 4.944098 4.942616 1.786741 1.786754 0.000000 2.437359 2.822566 3.773247 3.019848 5.014584 6.490148 4.241267 7.483677 1.097271 5.102460 4.777556 6.689074 6.924085 4.488019 4.840195 7.374953 7.589924 8.498793 0.000000 2.438321 3.725077 3.135756 3.134825 6.122511 7.520910 5.046931 8.679637 1.098371 6.146820 6.149824 7.728518 7.725970 5.303272 5.301808 8.747200 8.744946 9.644196 1.828971 0.000000 2.437428 2.823146 3.019864 3.773095 5.014437 6.488493 4.240216 7.482668 1.097265 4.774012 5.107498 6.925000 6.683412 4.840820 4.483842 7.592521 7.371575 8.497044 1.825650 1.828986 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H12O3S</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="1.9491"
                                 y3="-0.161971"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.249902"
                                 y3="0.609102"
                                 z3="0.000813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.197097"
                                 y3="-0.939636"
                                 z3="-1.400214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.200869"
                                 y3="-0.934536"
                                 z3="1.402774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.148021"
                                 y3="0.42127"
                                 z3="0.00162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.392921"
                                 y3="-0.500457"
                                 z3="-0.001197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.84718"
                                 y3="-0.392824"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.7107"
                                 y3="0.304101"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.839444"
                                 y3="1.511519"
                                 z3="-0.003691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.165963"
                                 y3="1.0796"
                                 z3="-0.887636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.166738"
                                 y3="1.075276"
                                 z3="0.894045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.363086"
                                 y3="-1.164692"
                                 z3="0.885587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.362093"
                                 y3="-1.160546"
                                 z3="-0.891019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.773211"
                                 y3="-1.026691"
                                 z3="0.905151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.773873"
                                 y3="-1.02472"
                                 z3="-0.906228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.780919"
                                 y3="0.9502"
                                 z3="0.89481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.779957"
                                 y3="0.954542"
                                 z3="-0.891765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.588422"
                                 y3="-0.367344"
                                 z3="-0.002107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.514842"
                                 y3="2.027979"
                                 z3="0.908398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.913636"
                                 y3="1.282325"
                                 z3="-0.004023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.513508"
                                 y3="2.024518"
                                 z3="-0.917248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.11669999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1562784 0.4811566 0.4729670</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= 3403 NPrTT= 16514 LenC2= 3129 LenP2D= 10338.</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= 122 RedAO= T EigKep= 5.57D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21.</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">-820.125641433935</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.297964173393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172322739458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.953201279718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.344762893675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.995515644107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042314364389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.677883942086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.682368297979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.681073877045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003189934959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693078364415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012004487370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693191775635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113411219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693459532202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267756567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693469252675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009720473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693469928328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000675653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574737665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104809337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574795850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574556346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000239503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574867564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574871489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574871601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574871632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574871642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.693574871638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-820.693574872</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.176226703744e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.056815160049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.571222741353e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29186549.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64912 IEndB=       64912 NGot=   402653184 MDV=   374437017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437017 LenY=   374421692</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=   7503 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652848 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=29177378.</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= 7503 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 5.03D-15 1.52D-09 XBig12= 2.00D+02 8.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 5.03D-15 1.52D-09 XBig12= 2.39D+02 3.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 5.03D-15 1.52D-09 XBig12= 8.04D-01 1.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 5.03D-15 1.52D-09 XBig12= 1.63D-04 1.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 5.03D-15 1.52D-09 XBig12= 2.85D-08 3.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.03D-15 1.52D-09 XBig12= 1.46D-12 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.03D-15 1.52D-09 XBig12= 2.08D-16 1.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 291 with 66 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 95.98 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">125.860 1.659 81.383 0.012 0.003 80.709</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">190.699 -22.691 163.169 0.127 0.102 201.653</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">PT434.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T19:27:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-88.31332 -18.80530 -18.78205 -18.78204 -9.96346 -9.95570 -9.90572 -9.90398 -9.88929 -7.90424 -5.92385 -5.92283 -5.92137 -0.99795 -0.92022 -0.89518 -0.73860 -0.72192 -0.65858 -0.60090 -0.56124 -0.53081 -0.47638 -0.44700 -0.44518 -0.43672 -0.41586 -0.39788 -0.38851 -0.38826 -0.36850 -0.33488 -0.32933 -0.31301 -0.30217 -0.29175 -0.26517 -0.26271 -0.25846 -0.25459 -0.23920</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.11922 -0.06153 -0.01641 0.01504 0.05493 0.08455 0.08551 0.09635 0.12310 0.13338 0.13917 0.14729 0.15041 0.15684 0.17182 0.17624 0.18528 0.19087 0.21929 0.22448 0.22542 0.23255 0.24436 0.25418 0.26615 0.28939 0.29038 0.31061 0.32582 0.34729 0.38754 0.39367 0.41476 0.45514 0.46635 0.49031 0.51190 0.57587 0.61590 0.63510 0.64414 0.68135 0.73590 0.73974 0.76469 0.78991 0.81989 0.82993 0.85137 0.90804 0.93329 0.97315 0.98111 1.01299 1.02098 1.03074 1.03396 1.07390 1.08520 1.09159 1.12326 1.12832 1.17224 1.21817 1.35607 1.36632 1.43392 1.65276 5.03234 5.03562 5.11753 7.20999 22.46921 22.49583 22.56761 22.62409 22.64888 41.39024 41.39871 41.47639 191.42817</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">1.054480 -0.419468 -0.519333 -0.519201 -0.356802 -0.348055 -0.257169 -0.679753 -0.731876 0.212249 0.212301 0.199670 0.199672 0.224724 0.224804 0.212377 0.212368 0.220655 0.288578 0.281244 0.288534</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">S O O O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">1.054480 -0.419468 -0.519333 -0.519201 0.067749 0.051287 0.192359 -0.034353 0.126480</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">-5.87788944e-01 1.32366323e+00 -3.76416162e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25859818e+02 1.65948904e+00 8.13826210e+01 1.20549994e-02 2.80498268e-03 8.07092444e+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">-9.0555 -4.1412 -0.0013 -0.0013 -0.0009 6.5630 18.4875 44.0886 72.0658</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">16.2446 43.0760 72.0631 97.3728 111.5250 152.7185 161.7949 194.0992 217.6311 226.1472 297.7250 303.8825 344.6621 370.3076 436.4062 558.0886 603.2742 747.9014 814.2618 833.7993 889.7524 909.4428 920.5135 943.7495 998.6422 1031.4311 1038.0485 1074.3402 1112.4024 1146.3583 1210.2457 1275.0103 1275.3335 1287.9172 1315.9513 1345.1615 1360.5305 1390.2851 1416.0632 1419.0358 1470.4712 1474.7911 1475.9793 1483.2194 1492.0682 2976.0131 2977.8432 2980.2683 3000.2086 3021.2776 3040.4578 3042.5921 3067.6123 3078.1620 3079.7717 3191.7839 3199.1016</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">6.9735 1.9418 4.1059 2.4327 1.8962 1.0284 4.1204 3.7591 3.6377 1.2212 7.7412 5.0368 5.0410 7.4925 3.7300 8.8368 9.0845 1.0727 1.1270 11.2720 2.4077 2.9282 3.4057 1.1529 1.3846 3.6717 1.9378 2.4225 2.5363 1.4026 1.3856 1.1658 1.2784 1.0782 1.1344 1.4053 1.3745 1.2101 1.0515 1.0505 1.0732 1.0584 1.0422 1.0707 1.0919 1.0539 1.0403 1.0557 1.0584 1.1006 1.1066 1.0248 1.1051 1.0994 1.1034 1.1078 1.1076</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0011 0.0021 0.0126 0.0136 0.0139 0.0141 0.0636 0.0834 0.1015 0.0368 0.4043 0.2740 0.3528 0.6053 0.4185 1.6216 1.9480 0.3535 0.4402 4.6171 1.1230 1.4269 1.7003 0.6050 0.8136 2.3014 1.2303 1.6474 1.8491 1.0860 1.1957 1.1166 1.2251 1.0537 1.1575 1.4982 1.4990 1.3781 1.2423 1.2463 1.3672 1.3564 1.3377 1.3878 1.4322 5.4993 5.4354 5.5246 5.6131 5.9193 6.0274 5.5895 6.1271 6.1373 6.1660 6.6495 6.6786</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.9113 2.8956 6.4921 0.9529 0.4363 0.0382 5.8373 1.1546 1.5891 0.2826 10.4416 5.3430 25.3212 25.4071 7.4519 55.5655 64.9897 9.9432 0.0079 65.8706 34.7872 35.7288 58.3917 0.3969 42.0144 4.0136 70.6777 1.1480 36.8934 2.2275 0.0020 0.1997 2.7576 0.2128 3.9916 0.5668 12.2787 7.3462 12.8192 11.8971 3.9441 0.0096 13.3374 12.5763 21.6369 22.8958 20.1290 43.1675 46.2124 5.9791 0.9323 0.0322 2.1802 46.0182 115.5591 0.1161 0.0043</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.03 0.00 0.00 0.35 -0.31 -0.02 -0.02 0.31 0.02 -0.02 0.00 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 -0.21 0.00 0.00 -0.17 0.08 0.08 0.11 -0.08 -0.08 0.11 -0.09 -0.07 -0.19 0.09 0.07 -0.19 -0.10 -0.11 0.03 0.10 0.11 0.03 -0.09 -0.08 -0.16 0.09 0.08 -0.16 0.00 0.00 -0.36 0.12 0.04 -0.15 0.00 0.00 -0.30 -0.12 -0.04 -0.15 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.06 0.06 0.00 0.06 0.06 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 -0.05 -0.02 0.19 0.17 0.02 -0.19 0.17 0.04 -0.21 -0.29 -0.04 0.21 -0.28 0.02 -0.17 -0.29 -0.02 0.17 -0.29 0.04 -0.23 0.30 -0.04 0.22 0.30 0.00 0.00 0.00 -0.03 0.05 -0.09 0.00 0.00 0.00 0.03 -0.05 -0.09 -0.03 0.01 0.00 0.04 0.18 0.00 -0.15 -0.02 0.00 -0.15 -0.03 0.00 -0.01 0.09 0.00 0.10 -0.05 0.00 0.04 0.18 0.00 -0.01 -0.23 0.00 0.22 -0.12 0.00 -0.07 0.09 0.00 -0.07 0.09 0.00 0.18 -0.04 0.00 0.18 -0.05 0.00 0.06 0.18 0.00 0.06 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               </property>
               <property>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.11669999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,5,7,3,4,2,1/E:(6,7)/CRV:6.1,7.1/rA:21SOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s5;s6;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
