<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000098065</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-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.5592"
                        y3="-0.5021"
                        z3="-1.3721"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.9927"
                        y3="1.9862"
                        z3="-0.3199"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.8059"
                        y3="-0.1287"
                        z3="0.5046"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.1810"
                        y3="-0.3206"
                        z3="0.0060"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2475"
                        y3="-1.4880"
                        z3="0.1384"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8041"
                        y3="0.5665"
                        z3="-0.4303"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6024"
                        y3="0.2093"
                        z3="-0.1429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3050"
                        y3="0.3705"
                        z3="1.0310"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6465"
                        y3="-0.0965"
                        z3="0.9198"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9181"
                        y3="-0.5965"
                        z3="-0.3346"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.6747"
                        y3="0.1132"
                        z3="1.5513"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.9946"
                        y3="-0.2445"
                        z3="0.7172"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.4342"
                        y3="0.0108"
                        z3="-0.9935"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.8760"
                        y3="-1.9399"
                        z3="-0.7730"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.4343"
                        y3="-2.1936"
                        z3="0.9388"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0573"
                        y3="0.3222"
                        z3="-1.4698"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8598"
                        y3="2.2353"
                        z3="0.6109"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.8840"
                        y3="0.8031"
                        z3="1.9297"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.3754"
                        y3="-0.0666"
                        z3="1.7192"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.8497"
                        y3="-1.0127"
                        z3="-0.6915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</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/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/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-26481.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=000098065.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000098065</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 10 6 17 4 5 6 11 5 12 13 14 15 7 16 8 9 18 10 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7125 1.7123 1.4364 0.9727 1.4752 1.4754 1.5365 1.0823 1.5006 1.0833 1.083 1.083 1.0832 1.4793 1.0974 1.3776 1.4248 1.0826 1.3774 1.0822 1.081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 6 4 4 5 5 6 3 3 5 5 12 3 3 4 4 14 2 2 2 3 3 7 1 1 6 7 7 9 8 8 10 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">10 17 6 11 6 11 11 12 13 12 13 13 14 15 14 15 15 3 7 16 7 16 16 6 8 8 9 18 18 10 19 19 9 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">91.7991 107.9824 117.4479 117.9657 117.4496 118.8327 114.0971 117.9715 119.3426 117.6414 117.7049 114.1295 119.3826 117.9266 117.6301 117.6886 114.153 108.3494 110.3987 105.22 113.1058 108.9766 110.4647 119.4773 112.0442 128.4784 112.0459 123.767 124.187 112.0678 124.5712 123.361 112.0429 120.3401 127.617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">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="46">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 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 10 7 7 17 17 17 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 12 12 13 13 2 2 3 3 16 16 1 1 6 6 7 7 18 18 8 8 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 7 10 10 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 8 9 20 3 7 16 12 13 12 13 14 15 14 15 2 7 16 2 7 16 2 7 16 14 15 14 15 1 8 1 8 1 8 9 18 9 18 10 19 10 19 1 20 1 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-179.9726 -0.0088 0.0029 179.9974 -58.2928 66.0717 -174.7349 144.8877 -1.1639 2.0737 -143.978 1.2755 -144.8167 145.4834 -0.6088 -82.2935 154.971 31.6942 -152.2241 85.0404 -38.2364 61.9185 -60.817 175.9062 -142.6945 0.0798 0.0777 142.852 116.7771 -63.18 -121.6335 58.4094 0.8176 -179.1395 0.0124 -179.8973 179.9721 0.0625 -0.0103 -179.9723 179.8989 -0.0631 0.0036 -179.9905 179.9662 -0.0279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">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|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3570 NPrTT= 17630 LenC2= 3407 LenP2D= 11887.</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= 128 RedAO= T EigKep= 1.58D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 13 out of a maximum of 112</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="54">0.00169 0.00323 0.00448 0.01418 0.01955 0.02019 0.02053 0.02205 0.02429 0.02961 0.03288 0.03316 0.03655 0.03812 0.04065 0.04842 0.05414 0.08371 0.09366 0.10666 0.10754 0.14634 0.15555 0.16002 0.16012 0.16039 0.16546 0.17558 0.18278 0.20338 0.22220 0.23921 0.24614 0.24990 0.27919 0.29391 0.31178 0.32931 0.34025 0.34724 0.35125 0.35606 0.35617 0.35637 0.35700 0.35729 0.35852 0.35881 0.36343 0.39724 0.42242 0.46505 0.51529 0.52891</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27983158D-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">0.00192018 0.00000518 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000524 0.00000328 0.00000328</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">3.43308 3.39168 2.80742 1.87559 2.89342 2.91128 2.87797 2.07412 2.90064 2.06636 2.06745 2.06910 2.06697 2.86027 2.09241 2.62334 2.72859 2.06488 2.61705 2.06517 2.05757 1.57434 1.88673 2.07516 2.04258 2.09001 2.03830 1.99091 2.06016 2.04946 2.06331 2.06494 1.99352 2.05164 2.06394 2.05939 2.06860 1.99411 1.95471 1.93501 1.77677 1.95760 1.90536 1.92609 2.08469 1.92965 2.26807 1.99141 2.13405 2.15767 1.97726 2.15749 2.14842 1.95211 2.07809 2.25287 3.10436 0.00095 -0.00200 3.12456 -1.17163 1.02949 3.07826 2.48097 -0.01715 -0.02489 -2.52301 0.00427 -2.50450 2.52739 0.01861 -1.29999 2.79443 0.65408 -2.52054 1.57389 -0.56647 1.22376 -0.96500 -3.10535 -2.52760 0.00175 0.00101 2.53036 0.72434 -2.46390 2.92385 -0.26438 -1.23076 1.86420 0.00029 3.13116 -3.09793 0.03294 -0.00186 -3.13737 -3.13257 0.01511 0.00255 -3.12212 3.13809 0.01343</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00037 -0.00030 0.00013 -0.00004 -0.00001 -0.00012 0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00008 0.00003 -0.00002 0.00009 -0.00001 -0.00002 0.00009 -0.00003 0.00002 -0.00008 -0.00004 -0.00002 0.00006 0.00008 -0.00004 0.00009 -0.00004 -0.00004 0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00001 -0.00004 0.00001 0.00008 -0.00008 0.00004 -0.00007 0.00003 0.00005 -0.00006 0.00008 -0.00002 -0.00009 0.00001 0.00008 0.00002 0.00002 -0.00004 0.00005 0.00002 0.00004 0.00002 -0.00002 0.00005 0.00008 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00008 -0.00002 -0.00011 -0.00005 0.00011 0.00004 0.00006 -0.00002 -0.00009 -0.00007 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00081 -0.00065 -0.00009 -0.00023 -0.00018 -0.00064 0.00012 -0.00005 -0.00049 -0.00007 -0.00009 -0.00010 -0.00012 -0.00022 -0.00005 -0.00001 0.00015 -0.00007 0.00003 -0.00006 0.00000 0.00036 -0.00001 -0.00091 -0.00033 0.00018 -0.00035 0.00086 0.00045 0.00024 -0.00014 -0.00036 -0.00006 0.00002 -0.00016 -0.00007 0.00004 0.00005 -0.00061 0.00018 0.00042 0.00062 -0.00054 -0.00012 -0.00066 -0.00007 0.00072 -0.00009 0.00038 -0.00028 -0.00005 -0.00006 0.00011 -0.00015 -0.00009 0.00022 0.00144 0.00035 0.00085 -0.00039 0.00374 0.00423 0.00440 -0.00017 -0.00116 0.00013 -0.00086 -0.00116 -0.00102 0.00029 0.00043 -0.00234 -0.00257 -0.00245 -0.00201 -0.00224 -0.00212 -0.00301 -0.00324 -0.00312 0.00067 0.00073 -0.00029 -0.00023 -0.00062 0.00068 -0.00082 0.00048 -0.00116 0.00014 -0.00145 -0.00064 -0.00263 -0.00182 0.00217 0.00109 0.00134 0.00026 -0.00183 -0.00043 -0.00076 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00074 -0.00043 0.00014 0.00007 0.00012 0.00005 0.00003 -0.00014 0.00039 0.00003 0.00008 0.00006 0.00009 -0.00010 -0.00003 0.00011 0.00000 0.00004 0.00020 0.00000 -0.00005 -0.00010 -0.00010 0.00086 -0.00034 -0.00028 -0.00022 -0.00005 0.00023 -0.00081 0.00100 -0.00005 -0.00021 0.00059 -0.00002 0.00007 -0.00017 -0.00026 0.00049 -0.00035 -0.00042 -0.00015 -0.00045 0.00088 0.00009 0.00032 -0.00036 -0.00019 0.00021 -0.00002 -0.00030 -0.00008 0.00039 0.00027 0.00009 -0.00034 0.00137 0.00004 0.00040 0.00122 0.00350 0.00341 0.00405 -0.00042 0.00091 -0.00115 0.00018 0.00141 0.00101 0.00046 0.00006 0.00150 0.00170 0.00100 0.00111 0.00131 0.00061 0.00209 0.00230 0.00159 0.00049 -0.00021 0.00166 0.00096 -0.00191 -0.00027 -0.00165 -0.00002 -0.00171 -0.00007 -0.00046 -0.00022 -0.00198 -0.00174 0.00079 -0.00036 0.00055 -0.00060 -0.00074 -0.00167 0.00040 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00155 -0.00108 0.00005 -0.00016 -0.00006 -0.00059 0.00015 -0.00019 -0.00010 -0.00004 -0.00001 -0.00004 -0.00003 -0.00032 -0.00008 0.00010 0.00015 -0.00003 0.00023 -0.00006 -0.00006 0.00026 -0.00012 -0.00005 -0.00067 -0.00010 -0.00057 0.00081 0.00068 -0.00057 0.00085 -0.00040 -0.00027 0.00060 -0.00018 -0.00001 -0.00012 -0.00021 -0.00012 -0.00018 0.00001 0.00047 -0.00098 0.00076 -0.00055 0.00026 0.00039 -0.00028 0.00058 -0.00030 -0.00035 -0.00014 0.00051 0.00012 0.00000 -0.00013 0.00280 0.00039 0.00125 0.00083 0.00725 0.00764 0.00844 -0.00059 -0.00025 -0.00103 -0.00068 0.00026 -0.00001 0.00075 0.00048 -0.00084 -0.00087 -0.00146 -0.00089 -0.00092 -0.00151 -0.00092 -0.00095 -0.00154 0.00117 0.00051 0.00138 0.00072 -0.00253 0.00041 -0.00247 0.00046 -0.00287 0.00006 -0.00191 -0.00086 -0.00462 -0.00357 0.00296 0.00074 0.00188 -0.00034 -0.00257 -0.00210 -0.00036 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">3.43153 3.39060 2.80747 1.87543 2.89335 2.91069 2.87812 2.07393 2.90054 2.06632 2.06744 2.06906 2.06694 2.85995 2.09233 2.62344 2.72874 2.06485 2.61728 2.06512 2.05752 1.57460 1.88661 2.07511 2.04191 2.08990 2.03773 1.99172 2.06085 2.04889 2.06416 2.06453 1.99325 2.05224 2.06376 2.05938 2.06848 1.99390 1.95459 1.93483 1.77678 1.95807 1.90437 1.92685 2.08414 1.92991 2.26845 1.99113 2.13464 2.15737 1.97691 2.15734 2.14892 1.95223 2.07809 2.25275 3.10716 0.00134 -0.00075 3.12540 -1.16438 1.03713 3.08670 2.48038 -0.01740 -0.02592 -2.52369 0.00453 -2.50451 2.52814 0.01910 -1.30083 2.79356 0.65262 -2.52143 1.57297 -0.56798 1.22284 -0.96595 -3.10689 -2.52643 0.00227 0.00238 2.53108 0.72181 -2.46349 2.92138 -0.26392 -1.23362 1.86426 -0.00163 3.13030 -3.10255 0.02937 0.00110 -3.13663 -3.13068 0.01477 -0.00002 -3.12422 3.13774 0.01354</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">0.000366 0.000067 0.008844 0.001919</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">-2.643981e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 10 6 17 4 5 6 11 5 12 13 14 15 7 16 8 9 18 10 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8167 1.7948 1.4856 0.9925 1.5311 1.5406 1.523 1.0976 1.535 1.0935 1.094 1.0949 1.0938 1.5136 1.1073 1.3882 1.4439 1.0927 1.3849 1.0928 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 6 4 4 5 5 6 3 3 5 5 12 3 3 4 4 14 2 2 2 3 3 7 1 1 6 7 7 9 8 8 10 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">10 17 6 11 6 11 11 12 13 12 13 13 14 15 14 15 15 3 7 16 7 16 16 6 8 8 9 18 18 10 19 19 9 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">90.2033 108.1017 118.898 117.0312 119.7485 116.7861 114.0708 118.0385 117.4256 118.2187 118.3121 114.2206 117.5503 118.2553 117.9942 118.5221 114.2539 111.9969 110.8679 101.8015 112.1623 109.169 110.3568 119.4441 110.5607 129.9508 114.0995 122.2723 123.6251 113.2889 123.6148 123.0953 111.8474 119.0657 129.0801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="45">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 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">10 10 7 7 17 17 17 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 12 12 13 13 2 2 3 3 16 16 1 1 6 6 7 7 18 18 8 8 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 7 10 10 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 8 9 20 3 7 16 12 13 12 13 14 15 14 15 2 7 16 2 7 16 2 7 16 14 15 14 15 1 8 1 8 1 8 9 18 9 18 10 19 10 19 1 20 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">177.8667 0.0542 -0.1144 179.0244 -67.1296 58.9855 176.371 142.1494 -0.9826 -1.426 -144.558 0.2449 -143.4974 144.8088 1.0665 -74.4841 160.1093 37.4758 -144.4161 90.1773 -32.4562 70.1164 -55.2902 -177.9237 -144.8207 0.1005 0.0576 144.9788 41.5014 -141.1708 167.5244 -15.1478 -70.5173 106.8106 0.0164 179.4021 -177.4984 1.8873 -0.1066 -179.758 -179.4828 0.8657 0.1461 -178.8842 179.7996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.5592"
                                 y3="-0.5021"
                                 z3="-1.3721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.9927"
                                 y3="1.9862"
                                 z3="-0.3199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.8059"
                                 y3="-0.1287"
                                 z3="0.5046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.1810"
                                 y3="-0.3206"
                                 z3="0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.2475"
                                 y3="-1.4880"
                                 z3="0.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.8041"
                                 y3="0.5665"
                                 z3="-0.4303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6024"
                                 y3="0.2093"
                                 z3="-0.1429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3050"
                                 y3="0.3705"
                                 z3="1.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6465"
                                 y3="-0.0965"
                                 z3="0.9198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9181"
                                 y3="-0.5965"
                                 z3="-0.3346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.6747"
                                 y3="0.1132"
                                 z3="1.5513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.9946"
                                 y3="-0.2445"
                                 z3="0.7172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.4342"
                                 y3="0.0108"
                                 z3="-0.9935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.8760"
                                 y3="-1.9399"
                                 z3="-0.7730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.4343"
                                 y3="-2.1936"
                                 z3="0.9388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.0573"
                                 y3="0.3222"
                                 z3="-1.4698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.8598"
                                 y3="2.2353"
                                 z3="0.6109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.8840"
                                 y3="0.8031"
                                 z3="1.9297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.3754"
                                 y3="-0.0666"
                                 z3="1.7192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.8497"
                                 y3="-1.0127"
                                 z3="-0.6915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/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">2.2497135 0.7227459 0.6899170</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.04239 0.01668 0.01927 0.04384 0.07825 0.09522 0.10010 0.10435 0.12057 0.12599 0.13288 0.14214 0.15520 0.16027 0.18545 0.21712 0.22056 0.23599 0.25111 0.25306 0.26856 0.27911 0.28440 0.28954 0.29441 0.30004 0.31558 0.32334 0.34052 0.36467 0.36759 0.36986 0.37753 0.39613 0.40965 0.42168 0.43131 0.45555 0.46835 0.47424 0.49452 0.49632 0.51919 0.52613 0.56435 0.59118 0.60218 0.63317 0.64062 0.66330 0.71572 0.74527 0.82009 0.84475 0.86811 0.87660 0.91141 0.92486 0.93369 0.96113 0.99786 1.05097 1.06695 1.09118 1.12771 1.14947 1.20756 1.23070 1.26111 1.27853 1.36628 1.39875 1.69458 5.09218 5.12369 5.25041 7.45399 22.33306 22.44915 22.49617 22.60428 22.64046 22.65362 22.66438 22.74135 41.52625 191.72667</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">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|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                                 y3="0.870445"
                                 z3="-1.234412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.008216"
                                 y3="1.814571"
                                 z3="-1.1014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.785716"
                                 y3="0.068797"
                                 z3="0.501454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.248463"
                                 y3="-0.20728"
                                 z3="0.142969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.346054"
                                 y3="-1.363114"
                                 z3="0.596597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.809896"
                                 y3="0.425992"
                                 z3="-0.61191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.629846"
                                 y3="0.198559"
                                 z3="-0.204025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.15107"
                                 y3="-0.519053"
                                 z3="0.863914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.593994"
                                 y3="-0.559079"
                                 z3="0.899174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.186584"
                                 y3="0.132289"
                                 z3="-0.144261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.593896"
                                 y3="0.588854"
                                 z3="1.448778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.021699"
                                 y3="0.145634"
                                 z3="0.830893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.527721"
                                 y3="-0.1508"
                                 z3="-0.913328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.018801"
                                 y3="-2.086161"
                                 z3="-0.157701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.505974"
                                 y3="-1.791619"
                                 z3="1.590175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.053377"
                                 y3="-0.168887"
                                 z3="-1.513493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.754394"
                                 y3="2.437903"
                                 z3="-0.371929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.513834"
                                 y3="-1.014455"
                                 z3="1.600441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.166141"
                                 y3="-1.076741"
                                 z3="1.67311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.244189"
                                 y3="0.281542"
                                 z3="-0.355746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.124016 0.000000 4.211514 2.494268 0.000000 5.500645 3.264206 1.531130 0.000000 5.190534 3.843265 1.540585 1.534951 0.000000 2.880069 1.485625 1.522955 2.630111 2.649749 0.000000 1.816710 2.469823 2.519817 3.914894 3.454823 1.513589 0.000000 2.645564 3.737750 3.016895 4.469100 3.607460 2.629934 1.388213 0.000000 2.643703 4.755252 4.442327 5.901687 5.014190 3.852299 2.376750 1.443910 0.000000 1.794798 4.619798 5.014453 6.450398 5.778856 4.034452 2.558294 2.363045 1.384886 0.000000 4.467325 2.889431 1.097578 2.253122 2.258790 2.210795 2.798056 3.017344 4.377013 5.059567 0.000000 6.375918 3.949707 2.261427 1.093472 2.266937 3.532132 4.765577 5.215403 6.653471 7.273956 2.544101 0.000000 5.597788 3.200931 2.254865 1.094047 2.268462 2.794659 4.232084 5.018495 6.397442 6.764133 3.141069 1.836898 0.000000 5.077935 4.138545 2.265537 2.265538 1.094923 2.824654 3.498202 3.680707 4.972609 5.658421 3.149130 3.157503 2.567769 0.000000 5.922003 4.742622 2.272715 2.270645 1.093796 3.555792 4.124722 3.939651 5.292099 6.254191 2.553141 2.574273 3.162877 1.838251 0.000000 3.206128 2.026318 2.157040 2.750225 2.747666 1.107257 2.164016 3.261023 4.390505 4.465733 3.105057 3.795524 2.546155 2.538927 3.791577 0.000000 3.256595 0.992521 2.727469 3.671852 4.233103 2.026933 2.637987 3.728497 4.670043 4.571541 2.727402 4.168520 3.832211 4.702316 4.980637 2.861453 0.000000 3.701378 4.197614 2.769321 4.114685 3.050938 2.953243 2.177374 1.092687 2.241921 3.391548 2.652570 4.744372 4.837262 3.264024 3.118225 3.587161 4.173418 0.000000 3.699157 5.786436 5.215930 6.651649 5.623627 4.825805 3.403354 2.241947 1.092842 2.182890 5.048018 7.339521 7.235663 5.590565 5.717588 5.364977 5.648495 2.654034 0.000000 2.511095 5.522131 6.094244 7.525125 6.858801 5.062634 3.618478 3.419929 2.237099 1.088821 6.118332 8.351736 7.803872 6.698528 7.324569 5.441275 5.443894 4.407021 2.668966 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3130781 0.7225508 0.5792301</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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 3570 NPrTT= 17630 LenC2= 3389 LenP2D= 11758.</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= 128 RedAO= T EigKep= 2.05D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20.</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">-783.162677715205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.210189231843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047511516638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.436165014243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225975782399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.442417769310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006252755068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.457969669299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015551899988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458266008861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296339563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458284007914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017999052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458289116242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005108329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458317169626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028053383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458316456138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000713488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458317374496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000918358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458317411823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458317420263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458317420681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458317420686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458317420703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-783.458317421</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.814111529609e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.041511852485e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.777759591077e+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=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   939524096 MDV=   905369923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369923 LenY=   905353098</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=   8256 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">-9.36473319e-02 -4.56432665e-01 7.69006399e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659865 -0.014719725 -0.049555545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006660953 0.025660978 -0.018178768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038707448 0.025133726 -0.006276305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035830807 0.006032747 -0.006883910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003297516 -0.038345076 0.001894094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015772361 -0.009354525 0.012714962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018570039 0.005594265 0.016843577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227714 0.001897370 0.006649909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005287632 0.001493230 0.007190805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033790373 -0.007514065 0.011186677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003322616 0.001294835 0.009655294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006686244 0.001242425 0.003036829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001696739 0.004716605 -0.005776517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004705063 -0.003588235 -0.005207536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709085 -0.006730804 0.003522069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002550890 -0.000434602 -0.004434709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002223164 0.007121993 0.014153607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389625 0.002198969 0.006313207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004465748 0.000281132 0.004760721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004094365 -0.001981242 -0.001608463</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049555545</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014191863</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-783.478818828260</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479011318262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192490002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479006994438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004323824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479014168052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007173614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479026701176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012533124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479025757848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000943327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479026994425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001236577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479026987726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479027014506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479027015224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479027015243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479027015247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479027015257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-783.479027015</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.804881492642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.011078130093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.632262604488e+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=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   939524096 MDV=   905369923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369923 LenY=   905353098</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">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 V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-88.113960 -18.759739 -9.968133 -9.935211 -9.927965 -9.916163 -9.911644 -9.910415 -9.908116 -9.903863 -7.715292 -5.737104 -5.732292 -5.727159 -0.927206 -0.803185 -0.787772 -0.686884 -0.669853 -0.618270 -0.543521 -0.535715 -0.507816 -0.491782 -0.463762 -0.452576 -0.433617 -0.397808 -0.377879 -0.360692 -0.355224 -0.336283 -0.326509 -0.325145 -0.305012 -0.288345 -0.265278 -0.258267 -0.229710 -0.223736 -0.204756 -0.053697 0.004991 0.016331 0.039273 0.064925 0.081140 0.089399 0.093515 0.110077 0.120983 0.122803 0.136582 0.141197 0.151740 0.160828 0.211045 0.212149 0.223910 0.244304 0.252568 0.262671 0.268375 0.275000 0.289723 0.293507 0.297763 0.302022 0.326144 0.338790 0.352940 0.361524 0.371055 0.373056 0.393831 0.413379 0.418737 0.422248 0.433041 0.450499 0.454910 0.476547 0.481082 0.499416 0.512967 0.551629 0.593924 0.610497 0.621454 0.643335 0.674775 0.714403 0.755919 0.819179 0.857797 0.870182 0.879151 0.900092 0.918348 0.938062 0.959589 0.980544 1.019274 1.058937 1.103919 1.127062 1.140107 1.186789 1.229564 1.247542 1.261347 1.369648 1.402591 1.687793 5.096852 5.119705 5.238458 7.422805 22.332283 22.469236 22.492774 22.587453 22.613358 22.622009 22.666204 22.729522 41.508657 191.681643</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">121.095985 29.118300 15.959782 15.955035 15.955756 15.956989 15.956420 15.955046 15.958046 15.957345 18.392345 17.454545 17.460657 17.470105 2.495481 1.702505 1.495838 1.671964 2.040538 1.700886 1.335202 1.371301 1.632582 1.434437 1.163353 1.312516 1.179684 1.369173 1.409493 1.352004 1.374454 1.481868 1.182093 1.148405 1.883237 1.809342 1.444668 1.480853 1.874478 1.787331 1.464032 1.647083 2.016770 1.518499 1.821979 1.735473 1.138805 1.567800 1.172510 1.212791 1.335107 1.200806 1.351531 1.297410 1.731876 1.333594 1.360709 1.253634 1.147595 1.267033 1.381287 1.209566 1.256307 1.669531 1.244034 1.415094 1.693203 1.292753 1.487454 2.003903 1.372692 1.729293 1.664530 1.473446 1.572525 1.854043 2.261668 2.147576 2.140507 2.274249 2.691483 2.063346 2.324538 1.798605 2.576616 2.081419 2.579937 2.222414 2.879371 2.564037 2.312611 2.085520 2.199004 2.921682 3.059443 2.827451 2.740642 2.936072 3.043483 2.888208 2.932253 3.039396 2.865770 2.898576 2.658913 2.657322 2.594886 2.572489 2.676766 2.808510 2.783817 2.810543 3.143166 4.806184 13.839067 13.891022 13.873104 29.784915 57.410605 57.416470 57.411470 57.404716 57.385692 57.382186 57.383703 57.386265 105.849293 495.258106</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.804881492642D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1058.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T16:45:06.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.331899 -0.396273 -0.131469 -0.526323 -0.508806 -0.247866 -0.030311 -0.326546 -0.157800 -0.556370 0.250704 0.247436 0.240291 0.234833 0.242180 0.229038 0.332456 0.251133 0.249708 0.272086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.91616 -9.91164 -9.91042 -9.90812 -9.90386 -7.71529 -5.73710 -5.73229 -5.72716 -0.92721 -0.80318 -0.78777 -0.68688 -0.66985 -0.61827 -0.54352 -0.53571 -0.50782 -0.49178 -0.46376 -0.45258 -0.43362 -0.39781 -0.37788 -0.36069 -0.35522 -0.33628 -0.32651 -0.32514 -0.30501 -0.28834 -0.26528 -0.25827 -0.22971 -0.22374 -0.20476</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.05370 0.00499 0.01633 0.03927 0.06492 0.08114 0.08940 0.09351 0.11008 0.12098 0.12280 0.13658 0.14120 0.15174 0.16083 0.21105 0.21215 0.22391 0.24430 0.25257 0.26267 0.26838 0.27500 0.28972 0.29351 0.29776 0.30202 0.32614 0.33879 0.35294 0.36152 0.37106 0.37306 0.39383 0.41338 0.41874 0.42225 0.43304 0.45050 0.45491 0.47655 0.48108 0.49942 0.51297 0.55163 0.59392 0.61050 0.62145 0.64333 0.67477 0.71440 0.75592 0.81918 0.85780 0.87018 0.87915 0.90009 0.91835 0.93806 0.95959 0.98054 1.01927 1.05894 1.10392 1.12706 1.14011 1.18679 1.22956 1.24754 1.26135 1.36965 1.40259 1.68779 5.09685 5.11970 5.23846 7.42280 22.33228 22.46924 22.49277 22.58745 22.61336 22.62201 22.66620 22.72952 41.50866 191.68164</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">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|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-88.11396 -18.75974 -9.96813 -9.93521 -9.92796 -9.91616 -9.91164 -9.91042 -9.90812 -9.90386 -7.71529 -5.73710 -5.73229 -5.72716 -0.92721 -0.80318 -0.78777 -0.68688 -0.66985 -0.61827 -0.54352 -0.53571 -0.50782 -0.49178 -0.46376 -0.45258 -0.43362 -0.39781 -0.37788 -0.36069 -0.35522 -0.33628 -0.32651 -0.32514 -0.30501 -0.28834 -0.26528 -0.25827 -0.22971 -0.22374 -0.20476 -0.05370 0.00499 0.01633 0.03927 0.06492 0.08114 0.08940 0.09351 0.11008 0.12098 0.12280 0.13658 0.14120 0.15174 0.16083 0.21105 0.21215 0.22391 0.24430 0.25257 0.26267 0.26838 0.27500 0.28972 0.29351 0.29776 0.30202 0.32614 0.33879 0.35294 0.36152 0.37106 0.37306 0.39383 0.41338 0.41874 0.42225 0.43304 0.45050 0.45491 0.47655 0.48108 0.49942 0.51297 0.55163 0.59392 0.61050 0.62145 0.64333 0.67477 0.71440 0.75592 0.81918 0.85780 0.87018 0.87915 0.90009 0.91835 0.93806 0.95959 0.98054 1.01927 1.05894 1.10392 1.12706 1.14011 1.18679 1.22956 1.24754 1.26135 1.36965 1.40259 1.68779 5.09685 5.11970 5.23846 7.42280 22.33228 22.46924 22.49277 22.58745 22.61336 22.62201 22.66620 22.72952 41.50866 191.68164</array>
                        <matrix cols="128"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="128">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00004 0.00178 -0.00003 0.00114 0.01622 -0.00531 -0.00297 0.02249 -0.00519 -0.00129 0.00283 0.01231 0.00315 0.00808 0.00352 -0.00126 0.00065 -0.00208 0.00310 0.00437 -0.00180 0.00033 0.00135 -0.00962 0.00269 0.00007 -0.00028 0.00095 0.00078 0.00022 -0.00073 -0.00238 -0.00284 0.01124 0.00943 0.00168 0.00426 -0.00189 -0.00025 0.00004 0.00270 0.00079 0.00063 0.00167 -0.00602 0.00161 0.00024 0.00130 -0.00162 0.00250 -0.00147 0.00275 -0.00093 0.00073 -0.00123 -0.00517 -0.00017 -0.00111 -0.00115 -0.00209 -0.00546 -0.00242 0.00061 0.00107 0.00034 -0.00041 -0.00313 0.00328 0.00515 -0.00366 -0.00276 0.00943 -0.00131 -0.00398 0.00188 0.00130 -0.00271 -0.00397 0.00214 0.00611 0.00199 0.00633 0.01089 -0.00964 -0.00846 0.00892 0.00949 0.00368 -0.00118 -0.00204 0.00822 0.00267 0.00680 -0.00204 0.00221 0.00503 -0.00063 -0.00412 0.00209 0.00030 0.00264 0.00311 0.00057 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-0.00558 0.00602 0.01429 -0.00195 -0.01202 0.00590 0.00066 0.00762 0.00930 0.00148 0.00024 -0.01063 -0.00027 0.44358 -0.00332 -0.00022 -0.00027 0.00088 0.00016 0.00010 0.00006 -0.00114 -0.00011 1.82642 0.01367 0.00000 -0.00012 -0.00010 -0.00015 -0.00007 -0.00007 -0.00014 -0.00001 -0.00002 0.54042 0.00023 -0.00898 0.00013 -0.00755 -0.10770 0.03567 0.02055 -0.15199 0.03513 0.00884 -0.01929 -0.08472 -0.02186 -0.05586 -0.02425 0.00886 -0.00455 0.01496 -0.02194 -0.03061 0.01257 -0.00252 -0.00948 0.06836 -0.01879 -0.00050 0.00213 -0.00659 -0.00559 -0.00155 0.00519 0.01873 0.02035 -0.08372 -0.07109 -0.01271 -0.03211 0.01423 0.00044 0.00176 -0.01870 -0.00421 -0.00204 -0.00938 0.04373 -0.01254 -0.00162 -0.00810 0.01285 -0.01605 0.00634 -0.01523 0.00385 -0.00386 0.00760 0.03436 0.00145 0.00508 0.00947 0.01220 0.03541 0.01234 -0.00227 -0.00560 -0.00171 0.00396 0.01439 -0.01678 -0.02874 0.02367 0.01730 -0.06151 0.00821 0.01982 -0.00301 -0.00604 0.01437 0.01880 -0.01358 -0.03243 -0.01120 -0.03246 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                                dictRef="g:totaloccup"
                                rows="128">0.74107 1.22731 0.97827 1.00709 1.09459 0.85558 1.79033 1.80392 1.80083 0.21154 0.20980 0.20999 0.60236 0.77202 0.73651 0.30239 0.75030 0.63129 1.13240 0.85941 0.95043 0.91225 1.32952 0.95097 1.14355 0.52574 0.22920 0.38681 1.17424 0.81425 0.73473 0.50038 0.86169 0.87682 0.90965 0.03037 0.12986 0.13788 1.17423 0.81437 0.73186 0.61091 0.85648 0.87835 0.94298 0.11917 0.15081 0.22959 1.17424 0.81444 0.73305 0.58985 0.89121 0.84070 0.94135 0.17175 0.08845 0.25397 1.17445 0.81398 0.74362 0.58406 0.87952 0.74394 0.92774 -0.01505 0.04608 0.18636 1.17448 0.81397 0.74470 0.63871 0.86234 0.84424 0.84948 -0.06412 0.25271 0.08294 1.17438 0.81411 0.75100 0.53420 0.91125 0.82919 0.87861 0.05344 0.18064 0.13728 1.17441 0.81422 0.75704 0.45699 0.90180 0.82909 0.88036 0.02504 0.18949 0.11425 1.17444 0.81419 0.75590 0.63891 0.91664 0.82925 0.84711 0.17935 0.22962 0.13136 0.51621 0.23179 0.51383 0.24845 0.51222 0.24967 0.51194 0.25558 0.51336 0.24659 0.51340 0.25719 0.48822 0.18241 0.51174 0.22274 0.51155 0.24520 0.50754 0.22954</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.274809 -0.420274 -0.169875 -0.508761 -0.499005 -0.084698 -0.199450 -0.264101 -0.142692 -0.516777 0.252002 0.237722 0.238111 0.232485 0.240054 0.229402 0.329375 0.265513 0.243244 0.262918</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.58306342e-02 -4.09468814e-01 9.44101007e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0657 -1.0408 2.3997</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6165</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.9190 -67.9901 -67.7796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9531 1.5204 2.3961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9772 -2.0939 -1.8834 -0.9531 1.5204 2.3961</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.9900 -21.9923 35.2252 12.9307 -10.3651 14.1466 15.2583 -21.5705 18.3492 10.3723</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1736.1492 -358.5163 -367.8681 83.3229 -49.2015 74.7039 129.0745 -67.1676 120.2861 -410.5765 -361.7425 -134.2888 28.5312 -15.8247 21.3404</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">-783.479027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.816E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.344E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.9569723,-1.5567342,-1.4002381,-0.7086156,1.1303903,1.7814174</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0258306 -0.4094688 0.944101</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.96674816"
                        y3="0.87044513"
                        z3="-1.23441164">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000089413 -0.000241404 0.000414357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000056048 0.000152717 -0.000060911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033564 -0.000044349 -0.000084575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026687 0.000003242 0.000267543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000132681 0.000141554 -0.000090845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000270511 -0.000048381 0.000111871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000221116 0.000120072 -0.000354283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000096769 -0.000163268 -0.000038031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000116736 0.000150236 0.000261630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000215945 0.000144866 -0.000366473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000101801 -0.000064349 -0.000011997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000056581 0.000034757 -0.000086007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032015 -0.000000368 -0.000017081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000039534 -0.000035564 0.000027851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007329 -0.000005091 0.000001462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000119471 0.000017704 0.000049475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000059105 -0.000038231 -0.000000527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000050041 -0.000063659 -0.000026730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000038545 0.000001174 0.000009381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009063 -0.000061659 -0.000006113</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.00821575"
                        y3="1.81457095"
                        z3="-1.10139993"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.78571587"
                        y3="0.06879723"
                        z3="0.50145354"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.24846279"
                        y3="-0.20728013"
                        z3="0.14296862"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.34605371"
                        y3="-1.36311443"
                        z3="0.59659651"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.80989571"
                        y3="0.42599242"
                        z3="-0.61190951"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62984636"
                        y3="0.19855898"
                        z3="-0.20402493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.15106966"
                        y3="-0.51905302"
                        z3="0.8639142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59399422"
                        y3="-0.55907866"
                        z3="0.89917404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.18658368"
                        y3="0.13228913"
                        z3="-0.14426097"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.59389647"
                        y3="0.58885401"
                        z3="1.44877779"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.02169871"
                        y3="0.14563423"
                        z3="0.8308927"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.52772144"
                        y3="-0.15079955"
                        z3="-0.91332839"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.01880073"
                        y3="-2.0861605"
                        z3="-0.15770129"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.50597377"
                        y3="-1.79161894"
                        z3="1.59017545"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.05337732"
                        y3="-0.16888662"
                        z3="-1.513493"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.75439352"
                        y3="2.43790323"
                        z3="-0.37192868"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.51383354"
                        y3="-1.01445479"
                        z3="1.6004411"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16614086"
                        y3="-1.07674095"
                        z3="1.67311027"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.24418933"
                        y3="0.28154229"
                        z3="-0.35574587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000098065</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-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H10OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.96675"
                        y3="0.87045"
                        z3="-1.23441"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.00822"
                        y3="1.81457"
                        z3="-1.1014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.78572"
                        y3="0.0688"
                        z3="0.50145"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.24846"
                        y3="-0.20728"
                        z3="0.14297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.34605"
                        y3="-1.36311"
                        z3="0.5966"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8099"
                        y3="0.42599"
                        z3="-0.61191"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62985"
                        y3="0.19856"
                        z3="-0.20403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.15107"
                        y3="-0.51905"
                        z3="0.86391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59399"
                        y3="-0.55908"
                        z3="0.89917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.18658"
                        y3="0.13229"
                        z3="-0.14426"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.5939"
                        y3="0.58885"
                        z3="1.44878"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.0217"
                        y3="0.14563"
                        z3="0.83089"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.52772"
                        y3="-0.1508"
                        z3="-0.91333"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.0188"
                        y3="-2.08616"
                        z3="-0.1577"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.50597"
                        y3="-1.79162"
                        z3="1.59018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.05338"
                        y3="-0.16889"
                        z3="-1.51349"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.75439"
                        y3="2.4379"
                        z3="-0.37193"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.51383"
                        y3="-1.01446"
                        z3="1.60044"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16614"
                        y3="-1.07674"
                        z3="1.67311"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.24419"
                        y3="0.28154"
                        z3="-0.35575"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</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/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/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-27158.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=000098065-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000098065</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.000402 0.000143 0.058077 0.016637</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.935473e-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">583.8846700909</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.966748"
                                 y3="0.870445"
                                 z3="-1.234412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.008216"
                                 y3="1.814571"
                                 z3="-1.1014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.785716"
                                 y3="0.068797"
                                 z3="0.501454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.248463"
                                 y3="-0.20728"
                                 z3="0.142969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.346054"
                                 y3="-1.363114"
                                 z3="0.596597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.809896"
                                 y3="0.425992"
                                 z3="-0.61191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.629846"
                                 y3="0.198559"
                                 z3="-0.204025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.15107"
                                 y3="-0.519053"
                                 z3="0.863914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.593994"
                                 y3="-0.559079"
                                 z3="0.899174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.186584"
                                 y3="0.132289"
                                 z3="-0.144261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.593896"
                                 y3="0.588854"
                                 z3="1.448778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.021699"
                                 y3="0.145634"
                                 z3="0.830893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.527721"
                                 y3="-0.1508"
                                 z3="-0.913328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.018801"
                                 y3="-2.086161"
                                 z3="-0.157701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.505974"
                                 y3="-1.791619"
                                 z3="1.590175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.053377"
                                 y3="-0.168887"
                                 z3="-1.513493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.754394"
                                 y3="2.437903"
                                 z3="-0.371929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.513834"
                                 y3="-1.014455"
                                 z3="1.600441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.166141"
                                 y3="-1.076741"
                                 z3="1.67311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.244189"
                                 y3="0.281542"
                                 z3="-0.355746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.124016 0.000000 4.211515 2.494268 0.000000 5.500645 3.264206 1.531130 0.000000 5.190534 3.843265 1.540584 1.534950 0.000000 2.880069 1.485625 1.522955 2.630111 2.649749 0.000000 1.816710 2.469823 2.519817 3.914893 3.454823 1.513589 0.000000 2.645564 3.737750 3.016895 4.469100 3.607461 2.629934 1.388213 0.000000 2.643703 4.755253 4.442327 5.901687 5.014190 3.852299 2.376750 1.443910 0.000000 1.794799 4.619798 5.014454 6.450398 5.778857 4.034453 2.558295 2.363045 1.384886 0.000000 4.467324 2.889431 1.097578 2.253122 2.258790 2.210795 2.798056 3.017344 4.377012 5.059567 0.000000 6.375918 3.949707 2.261427 1.093472 2.266937 3.532132 4.765577 5.215404 6.653471 7.273957 2.544102 0.000000 5.597788 3.200931 2.254864 1.094047 2.268461 2.794658 4.232083 5.018494 6.397441 6.764133 3.141069 1.836898 0.000000 5.077935 4.138546 2.265537 2.265539 1.094923 2.824654 3.498203 3.680707 4.972609 5.658422 3.149131 3.157503 2.567768 0.000000 5.922003 4.742622 2.272715 2.270644 1.093795 3.555792 4.124722 3.939651 5.292099 6.254191 2.553141 2.574273 3.162875 1.838250 0.000000 3.206127 2.026318 2.157041 2.750226 2.747667 1.107256 2.164015 3.261022 4.390504 4.465733 3.105057 3.795524 2.546155 2.538928 3.791576 0.000000 3.256596 0.992520 2.727469 3.671851 4.233102 2.026933 2.637987 3.728497 4.670043 4.571542 2.727402 4.168520 3.832211 4.702316 4.980637 2.861453 0.000000 3.701378 4.197615 2.769321 4.114685 3.050938 2.953243 2.177374 1.092687 2.241921 3.391548 2.652570 4.744372 4.837262 3.264025 3.118225 3.587161 4.173418 0.000000 3.699157 5.786436 5.215930 6.651649 5.623627 4.825805 3.403354 2.241947 1.092842 2.182890 5.048018 7.339521 7.235663 5.590565 5.717588 5.364976 5.648496 2.654033 0.000000 2.511095 5.522131 6.094244 7.525124 6.858801 5.062634 3.618478 3.419928 2.237099 1.088821 6.118332 8.351736 7.803871 6.698528 7.324569 5.441275 5.443894 4.407020 2.668966 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10OS</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="-1.971163"
                                 y3="-0.988065"
                                 z3="0.313633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.897961"
                                 y3="-1.981982"
                                 z3="-0.421034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.987319"
                                 y3="0.261699"
                                 z3="-0.397255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.429823"
                                 y3="0.022118"
                                 z3="0.056775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.689835"
                                 y3="1.287258"
                                 z3="0.512747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.881503"
                                 y3="-0.618857"
                                 z3="0.169475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.484922"
                                 y3="0.01556"
                                 z3="0.023357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.831954"
                                 y3="1.327801"
                                 z3="-0.267722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.25457"
                                 y3="1.574853"
                                 z3="-0.269714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.00638"
                                 y3="0.448111"
                                 z3="0.01863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.835796"
                                 y3="0.552006"
                                 z3="-1.444842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.226405"
                                 y3="0.128013"
                                 z3="-0.684795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.602066"
                                 y3="-0.771064"
                                 z3="0.790351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.364719"
                                 y3="1.344374"
                                 z3="1.556727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.98284"
                                 y3="2.248209"
                                 z3="0.080187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.095735"
                                 y3="-0.831002"
                                 z3="1.234893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.654599"
                                 y3="-1.905497"
                                 z3="-1.380211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.08361"
                                 y3="2.09901"
                                 z3="-0.465665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.698942"
                                 y3="2.550272"
                                 z3="-0.482776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.088604"
                                 y3="0.339322"
                                 z3="0.068512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3130778 0.7225508 0.5792300</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= 3570 NPrTT= 17630 LenC2= 3389 LenP2D= 11758.</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= 128 RedAO= T EigKep= 2.05D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20.</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">-783.216163345825</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.237584949799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021421603975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.455381802219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217796852420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.458297461219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002915659000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.478342287494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020044826274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.478905017393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000562729900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.478963451668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058434275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.478982617238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019165570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.478984232288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001615050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045070565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060838277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045139342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045115324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045190417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045194443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045194899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045194909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-783.479045194923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-783.479045195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.804880660938e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.011077888611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.632261072312e+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=35227666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69490 IEndB=       69490 NGot=   939524096 MDV=   905369711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369711 LenY=   905352886</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=   8256 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523764 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=35164191.</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= 8256 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 2.01D+02 9.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 6.00D+01 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 4.76D-01 7.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 2.92D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 2.23D-08 1.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.30D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 3.92D-16 2.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 282 with 63 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 98.98 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">129.745 -1.984 104.127 0.445 -5.093 63.068</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">218.368 -2.599 220.124 -0.886 -20.340 105.111</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">PT558.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T16:47:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-88.11397 -18.75974 -9.96814 -9.93522 -9.92796 -9.91616 -9.91164 -9.91042 -9.90812 -9.90386 -7.71530 -5.73711 -5.73230 -5.72717 -0.92721 -0.80319 -0.78777 -0.68689 -0.66985 -0.61827 -0.54352 -0.53572 -0.50782 -0.49178 -0.46376 -0.45258 -0.43362 -0.39781 -0.37788 -0.36069 -0.35522 -0.33628 -0.32651 -0.32515 -0.30501 -0.28835 -0.26528 -0.25827 -0.22971 -0.22374 -0.20476</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="87">-0.05370 0.00498 0.01633 0.03926 0.06492 0.08114 0.08939 0.09351 0.11007 0.12098 0.12280 0.13658 0.14119 0.15174 0.16082 0.21104 0.21213 0.22391 0.24431 0.25258 0.26266 0.26836 0.27500 0.28971 0.29350 0.29776 0.30202 0.32615 0.33879 0.35293 0.36152 0.37105 0.37306 0.39383 0.41334 0.41874 0.42222 0.43303 0.45049 0.45491 0.47656 0.48109 0.49939 0.51298 0.55164 0.59394 0.61053 0.62146 0.64331 0.67477 0.71442 0.75590 0.81916 0.85779 0.87019 0.87915 0.90010 0.91835 0.93805 0.95960 0.98053 1.01925 1.05892 1.10392 1.12707 1.14009 1.18679 1.22955 1.24754 1.26135 1.36966 1.40259 1.68778 5.09686 5.11971 5.23847 7.42281 22.33228 22.46924 22.49277 22.58745 22.61336 22.62201 22.66620 22.72952 41.50865 191.68164</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.274869 -0.420243 -0.169848 -0.508896 -0.498904 -0.084916 -0.199514 -0.263988 -0.142710 -0.516729 0.252025 0.237745 0.238149 0.232456 0.240048 0.229456 0.329379 0.265467 0.243247 0.262906</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.274869 -0.090864 0.082177 -0.033003 -0.026400 0.144541 -0.199514 0.001479 0.100538 -0.253823</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02481285e-01 9.38701381e-01 -4.09790362e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.29744854e+02 -1.98400303e+00 1.04127094e+02 4.45466603e-01 -5.09251466e+00 6.30682997e+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">-9.3078 -0.0005 0.0022 0.0026 6.8806 15.3586 42.8679 71.1687 131.3278</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">42.7010 70.9228 131.3258 156.0804 203.5162 281.0059 317.6962 324.8161 396.6996 439.5407 502.1954 561.9549 613.3989 678.6038 702.6922 724.3176 769.1596 813.6733 819.8901 836.9287 851.1265 898.9599 909.5541 934.2282 965.6158 1034.8005 1043.3025 1063.4876 1076.4679 1108.5529 1112.2223 1165.8659 1168.3313 1202.8347 1222.2396 1227.5910 1272.0612 1333.1452 1359.9785 1390.4079 1445.9226 1472.1685 1478.4940 1551.6236 3010.4358 3093.6700 3100.7861 3109.1917 3168.1019 3185.8625 3191.7778 3211.3325 3233.8254 3539.1878</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">5.7609 3.1617 3.1873 4.2638 4.0733 3.7352 1.2807 3.8730 3.1893 4.4132 4.1996 3.1867 7.5462 5.9865 1.1812 3.2560 1.2793 2.1359 1.7403 1.5963 1.8807 4.5083 1.3768 2.8994 2.9911 1.7098 1.2386 1.2569 1.3264 1.2497 1.4135 1.4619 2.0987 1.7737 1.3779 1.4772 1.4183 2.2345 1.1749 1.7556 1.0895 1.3209 6.5782 6.0634 1.0837 1.0531 1.0721 1.0783 1.0894 1.0976 1.1169 1.1148 1.1003 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0062 0.0094 0.0324 0.0612 0.0994 0.1738 0.0762 0.2408 0.2957 0.5023 0.6240 0.5929 1.6729 1.6242 0.3437 1.0064 0.4459 0.8332 0.6893 0.6588 0.8027 2.1466 0.6711 1.4910 1.6432 1.0787 0.7943 0.8375 0.9056 0.9048 1.0302 1.1707 1.6879 1.5119 1.2127 1.3116 1.3522 2.3398 1.2803 1.9997 1.3420 1.6867 8.4722 8.6008 5.7865 5.9384 6.0733 6.1418 6.4424 6.5636 6.7040 6.7736 6.7795 7.8674</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.7017 0.1531 0.3964 0.2746 0.1904 2.8818 92.7221 6.0827 78.3082 2.0090 8.8562 1.9339 2.4794 0.8622 101.3322 26.9748 2.0487 17.4035 7.2383 21.0559 13.0302 28.0383 0.4926 17.6003 86.2391 7.7232 30.1095 8.4676 3.3438 2.3979 1.0249 4.4222 11.4507 2.4343 25.7744 33.3148 13.9814 0.0331 31.2295 9.8791 11.3074 2.4861 7.3561 1.1235 14.1489 18.1030 18.4172 5.6354 7.5736 4.3975 1.1271 25.0337 1.2991 6.4262</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.05 0.22 0.02 0.03 -0.29 0.02 0.03 0.04 -0.01 0.02 0.12 -0.07 -0.04 0.18 0.00 -0.04 -0.11 0.00 -0.03 -0.06 0.00 -0.07 -0.25 0.01 -0.04 -0.17 0.01 0.02 0.08 0.09 0.11 0.05 0.04 0.10 0.19 -0.04 -0.04 0.06 -0.15 -0.14 0.16 -0.06 0.01 0.28 -0.03 -0.18 -0.13 -0.04 0.14 -0.27 0.00 -0.11 -0.42 0.01 -0.07 -0.28 0.01 0.06 0.19 0.01 -0.01 0.03 0.02 0.09 0.05 -0.02 0.11 0.05 0.02 -0.11 -0.17 0.20 -0.11 0.13 -0.01 0.09 0.04 -0.03 0.05 0.03 -0.08 0.02 -0.04 -0.09 -0.04 -0.09 -0.05 -0.07 -0.06 -0.12 0.29 0.11 -0.07 -0.07 -0.26 0.03 -0.26 -0.33 0.34 -0.26 0.18 0.24 -0.07 0.25 -0.01 0.09 0.05 0.04 0.08 0.04 -0.11 0.05 -0.05 -0.13 -0.07 -0.14 -0.04 -0.11 -0.09 0.07 -0.01 -0.02 -0.05 0.06 0.00 0.09 -0.03 -0.04 0.00 -0.15 0.19 0.09 0.00 -0.07 -0.01 0.09 -0.06 -0.01 0.09 -0.10 -0.11 0.07 -0.06 -0.13 -0.02 0.06 -0.04 -0.07 0.11 0.25 -0.14 -0.09 0.13 -0.34 0.30 -0.21 -0.08 0.32 -0.03 0.19 -0.12 0.27 -0.10 -0.17 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                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6,8-9H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,4,5,10,3,7,6,2,1/E:(3,4)/CRV:1.3,2.3,5.3,7.3/rA:20SOCCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s2s3;s1s6;s7;s8;s1s9;s3;s4;s4;s5;s5;s6;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
