<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="1.45963"
                        y3="-0.54002"
                        z3="-1.04244"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.2347"
                        y3="2.28148"
                        z3="-0.37728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.07619"
                        y3="1.50907"
                        z3="1.25936"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.02306"
                        y3="-1.11521"
                        z3="-0.06175"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09299"
                        y3="-0.07638"
                        z3="-0.2422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39989"
                        y3="-2.47918"
                        z3="-0.60184"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.38035"
                        y3="-0.53879"
                        z3="0.47094"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68871"
                        y3="-2.95071"
                        z3="0.09009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.81282"
                        y3="-1.9151"
                        z3="-0.05129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.65016"
                        y3="1.25363"
                        z3="0.32611"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63848"
                        y3="0.03012"
                        z3="0.23237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.80847"
                        y3="0.65591"
                        z3="-0.51624"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8658"
                        y3="1.17202"
                        z3="0.45981"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.30525"
                        y3="-1.19317"
                        z3="1.01489"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.31879"
                        y3="0.0589"
                        z3="-1.33562"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.40798"
                        y3="-3.22153"
                        z3="-0.44518"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.55811"
                        y3="-2.4382"
                        z3="-1.69892"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.18691"
                        y3="0.20214"
                        z3="0.3068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.21558"
                        y3="-0.5837"
                        z3="1.56565"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.49028"
                        y3="-3.14686"
                        z3="1.16161"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.01087"
                        y3="-3.91736"
                        z3="-0.34128"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.11767"
                        y3="-1.83529"
                        z3="-1.11332"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71107"
                        y3="-2.2560"
                        z3="0.49816"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96156"
                        y3="-0.82156"
                        z3="0.85564"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.14389"
                        y3="0.76356"
                        z3="0.90409"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.26962"
                        y3="-0.08083"
                        z3="-1.20667"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.45675"
                        y3="1.4925"
                        z3="-1.15606"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.96345"
                        y3="3.17853"
                        z3="-0.04638"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.27662"
                        y3="0.36542"
                        z3="1.07753"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.70299"
                        y3="1.63405"
                        z3="-0.07581"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.45384"
                        y3="1.92845"
                        z3="1.13862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C10H18O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.17079999999993</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/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/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-21660.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=000273171.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000273171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 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="31">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 11 10 28 10 5 6 14 7 10 15 8 16 17 9 18 19 9 20 21 22 23 12 24 25 13 26 27 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.832 1.8275 1.3758 0.9939 1.2099 1.5354 1.5268 1.1157 1.5426 1.5126 1.1247 1.5369 1.1083 1.1092 1.5343 1.1075 1.1079 1.535 1.1073 1.1065 1.1078 1.1068 1.5235 1.1037 1.1107 1.5287 1.11 1.1104 1.0959 1.096 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 10 1 1 1 5 5 6 4 4 4 7 7 10 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 2 2 3 1 1 1 12 12 24 11 11 11 13 13 26 12 12 12 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">11 28 5 6 14 6 14 14 7 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 5 5 12 24 25 24 25 25 13 26 27 26 27 27 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">103.3179 112.8383 107.136 107.9601 109.887 111.1932 110.1534 110.4263 110.4544 109.7528 109.9745 109.5236 108.539 108.56 110.3121 110.2709 110.8792 110.0061 109.6948 105.5775 110.2903 109.7986 110.1701 110.1465 109.9908 106.3719 111.4479 109.8613 109.674 109.8703 109.8948 105.9439 111.5582 109.8314 109.639 109.7812 109.9271 105.9493 119.4516 109.9027 130.6333 106.3062 109.9987 109.9147 111.694 111.5857 107.3592 110.8618 110.613 110.4483 109.5037 109.4282 105.8579 111.7581 111.0148 111.6076 107.4215 107.4334 107.3771</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">11 11 11 4 4 4 28 28 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 10 10 10 15 15 15 4 4 7 7 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">4 4 4 11 11 11 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">5 6 14 12 24 25 3 5 7 10 15 7 10 15 7 10 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 13 26 27 13 26 27 13 26 27 29 30 31 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">107.0026 -133.154 -12.663 -174.4232 64.4908 -53.5144 1.8792 -179.2674 175.8399 -63.3017 56.0626 58.0885 178.9469 -61.6888 -64.6655 56.1929 175.5572 -174.3818 63.9095 -52.6593 -57.131 -178.8397 64.5915 65.4657 -56.243 -172.8118 -56.6415 -178.2003 64.9668 -177.6364 60.8048 -56.0281 63.9972 -57.5616 -174.3945 149.1011 -32.2145 -89.4801 89.2043 28.8732 -152.4424 55.5148 -66.5035 177.4353 177.3802 55.3619 -60.6993 -66.9064 171.0753 55.0142 55.5269 -66.4319 177.5378 176.8791 54.9202 -61.1101 -66.1876 171.8535 55.8232 -55.3068 66.681 -177.1514 66.7063 -171.306 -55.1383 -177.0996 -55.1118 61.0559 -179.9913 -58.318 58.5425 -59.9996 61.6737 178.5342 60.1804 -178.1463 -61.2858 60.7975 -179.291 -59.5369 -61.524 58.3875 178.1416 -177.1387 -57.2272 62.5269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7021 NPrTT= 34256 LenC2= 6521 LenP2D= 21239.</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= 174 RedAO= T EigKep= 1.72D-03 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 9 out of a maximum of 186</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="87">0.00258 0.00386 0.00451 0.00483 0.00529 0.00594 0.00682 0.01147 0.01917 0.02008 0.02031 0.03684 0.03770 0.03860 0.04051 0.04139 0.04316 0.04406 0.04739 0.04815 0.04894 0.05203 0.05251 0.05383 0.05525 0.05538 0.05550 0.05674 0.06074 0.06481 0.07414 0.07878 0.07984 0.08048 0.08075 0.08210 0.08697 0.10466 0.10744 0.12016 0.12094 0.13640 0.13884 0.14972 0.15265 0.15965 0.16003 0.16112 0.16238 0.17675 0.18530 0.20757 0.21987 0.22916 0.23800 0.24431 0.25211 0.26767 0.27094 0.27848 0.28413 0.28784 0.29341 0.29727 0.29838 0.30999 0.31393 0.31725 0.32286 0.32575 0.32601 0.32711 0.32770 0.32813 0.32824 0.32864 0.32905 0.32943 0.32979 0.33226 0.33517 0.34068 0.34151 0.34357 0.47830 0.48942 0.92589</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.33289556D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00082648 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000068 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">3.62132 3.59651 2.64891 1.88252 2.36912 2.92146 2.91454 2.08976 2.95911 2.86908 2.09022 2.92803 2.08857 2.09570 2.91902 2.08995 2.09490 2.92106 2.09665 2.09138 2.09609 2.09175 2.90702 2.08769 2.08390 2.92199 2.09314 2.09226 2.09051 2.08855 2.08989 1.75206 1.90399 1.92231 1.91245 1.84309 1.94489 1.90784 1.93065 1.93896 1.94197 1.90720 1.90043 1.89047 1.88327 1.94915 1.90340 1.90471 1.93399 1.90889 1.86144 1.93432 1.90731 1.90062 1.93254 1.91208 1.87578 1.94004 1.91015 1.91393 1.90612 1.92690 1.86511 1.93825 1.91040 1.91136 1.91056 1.92611 1.86570 2.12057 1.94622 2.21470 1.90982 1.88426 1.86974 1.93752 1.94727 1.91292 1.94567 1.91513 1.90578 1.91521 1.91575 1.86451 1.94046 1.93569 1.93819 1.88208 1.88152 1.88350 1.92079 -2.21698 -0.13715 -3.04317 1.12940 -0.92949 0.01342 3.09647 3.08180 -1.08088 0.99693 0.95552 3.07603 -1.12935 -1.18384 0.93667 3.01448 -3.08821 1.05164 -0.97559 -0.95623 -3.09957 1.15639 1.16996 -0.97338 -3.00060 -0.96998 -3.10437 1.13452 -3.11461 1.03419 -1.01010 1.12485 -1.00953 -3.05382 2.59246 -0.61156 -1.54791 1.53126 0.50039 -2.70362 0.96548 -1.14145 3.10104 3.09127 0.98434 -1.05635 -1.14471 3.03154 0.99085 0.98156 -1.12993 3.11319 3.10117 0.98968 -1.05038 -1.11613 3.05556 1.01550 -0.97984 1.13156 -3.10288 1.12946 -3.04233 -0.99357 -3.10788 -0.99648 1.05227 -3.13362 -1.00826 1.02986 -1.05566 1.06970 3.10782 1.08355 -3.07427 -1.03615 1.05824 -3.13096 -1.03671 -1.06708 1.02690 3.12116 -3.11105 -1.01707 1.07719</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00000 0.00002 -0.00010 -0.00002 -0.00006 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">0.00001 0.00006 -0.00013 -0.00004 -0.00010 0.00004 -0.00010 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00015 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00025 -0.00010 0.00007 0.00007 0.00002 -0.00003 -0.00004 -0.00004 0.00003 -0.00002 0.00007 -0.00006 0.00001 -0.00003 0.00007 0.00015 -0.00006 -0.00003 -0.00009 -0.00002 0.00000 0.00008 -0.00002 0.00003 -0.00007 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00007 0.00007 0.00000 0.00005 -0.00002 0.00000 -0.00010 0.00015 -0.00011 -0.00003 0.00007 -0.00001 0.00001 0.00003 -0.00003 -0.00007 0.00000 0.00006 0.00006 -0.00002 -0.00003 -0.00007 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00038 -0.00037 -0.00034 0.00031 0.00025 0.00033 0.00025 -0.00007 0.00019 0.00027 0.00030 0.00015 0.00024 0.00026 0.00020 0.00029 0.00032 -0.00001 0.00004 0.00003 -0.00007 -0.00002 -0.00003 -0.00013 -0.00007 -0.00008 -0.00002 0.00001 0.00005 -0.00009 -0.00005 -0.00001 -0.00011 -0.00007 -0.00003 0.00013 -0.00020 0.00015 -0.00018 0.00013 -0.00021 -0.00009 -0.00014 -0.00007 -0.00007 -0.00012 -0.00004 -0.00024 -0.00029 -0.00022 -0.00008 -0.00010 -0.00001 -0.00011 -0.00013 -0.00003 -0.00019 -0.00021 -0.00012 0.00014 0.00016 0.00003 0.00018 0.00020 0.00007 0.00010 0.00013 -0.00001 -0.00013 -0.00010 -0.00013 -0.00008 -0.00006 -0.00008 -0.00017 -0.00015 -0.00017 0.00002 0.00001 -0.00002 -0.00004 -0.00005 -0.00008 0.00007 0.00006 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00007 0.00011 -0.00015 -0.00003 0.00001 -0.00002 -0.00013 -0.00002 -0.00006 0.00011 0.00002 0.00011 0.00000 0.00001 -0.00008 0.00003 0.00000 -0.00008 0.00002 0.00001 0.00004 0.00000 0.00005 0.00002 0.00000 0.00008 0.00001 0.00000 0.00002 0.00006 0.00003 -0.00020 0.00008 -0.00004 0.00002 -0.00006 -0.00006 0.00006 0.00009 -0.00004 -0.00017 0.00001 -0.00002 0.00016 0.00008 -0.00001 -0.00004 -0.00011 0.00003 0.00004 0.00009 -0.00001 0.00000 -0.00005 -0.00002 0.00003 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00010 -0.00004 0.00002 -0.00003 0.00005 -0.00006 0.00008 0.00018 -0.00002 -0.00016 -0.00001 -0.00018 -0.00021 0.00017 0.00018 0.00002 0.00006 0.00013 0.00003 -0.00005 -0.00009 -0.00008 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00010 0.00001 0.00009 0.00026 0.00016 0.00034 -0.00024 -0.00017 0.00010 -0.00006 -0.00007 0.00015 -0.00002 -0.00003 0.00004 -0.00013 -0.00014 0.00001 0.00000 -0.00002 -0.00007 -0.00008 -0.00010 0.00002 0.00001 -0.00001 -0.00016 -0.00013 -0.00017 0.00009 0.00012 0.00008 -0.00008 -0.00005 -0.00008 -0.00032 -0.00024 -0.00050 -0.00041 -0.00028 -0.00019 0.00003 0.00006 -0.00003 -0.00001 0.00003 -0.00007 0.00014 0.00018 0.00008 0.00009 0.00005 -0.00004 0.00007 0.00002 -0.00006 0.00014 0.00010 0.00001 0.00001 0.00004 0.00012 -0.00003 0.00000 0.00009 0.00007 0.00011 0.00019 -0.00063 -0.00056 -0.00057 -0.00075 -0.00068 -0.00069 -0.00047 -0.00040 -0.00041 -0.00002 0.00000 0.00004 -0.00018 -0.00017 -0.00013 -0.00001 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">0.00008 0.00017 -0.00027 -0.00007 -0.00009 0.00002 -0.00022 -0.00001 -0.00007 0.00015 -0.00001 0.00012 0.00002 0.00001 -0.00008 0.00004 0.00000 -0.00006 0.00003 0.00002 0.00005 0.00002 -0.00010 0.00003 0.00001 0.00005 0.00002 0.00002 0.00003 0.00006 0.00004 -0.00021 0.00033 -0.00014 0.00009 0.00001 -0.00004 0.00003 0.00005 -0.00008 -0.00014 -0.00001 0.00006 0.00010 0.00009 -0.00004 0.00003 0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00006 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00002 0.00032 -0.00014 -0.00020 0.00006 -0.00019 -0.00020 0.00020 0.00015 -0.00004 0.00006 0.00018 0.00008 -0.00006 -0.00012 -0.00015 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00028 -0.00036 -0.00024 0.00057 0.00041 0.00066 0.00001 -0.00025 0.00029 0.00021 0.00023 0.00030 0.00022 0.00024 0.00024 0.00016 0.00018 0.00000 0.00004 0.00001 -0.00014 -0.00010 -0.00013 -0.00010 -0.00006 -0.00009 -0.00019 -0.00012 -0.00012 0.00000 0.00007 0.00007 -0.00019 -0.00012 -0.00012 -0.00019 -0.00044 -0.00035 -0.00060 -0.00015 -0.00040 -0.00006 -0.00008 -0.00010 -0.00007 -0.00009 -0.00011 -0.00010 -0.00011 -0.00013 0.00001 -0.00005 -0.00005 -0.00005 -0.00010 -0.00010 -0.00005 -0.00011 -0.00010 0.00014 0.00020 0.00015 0.00015 0.00021 0.00016 0.00018 0.00023 0.00018 -0.00075 -0.00067 -0.00070 -0.00083 -0.00074 -0.00077 -0.00064 -0.00055 -0.00058 0.00000 0.00001 0.00002 -0.00023 -0.00022 -0.00021 0.00006 0.00007 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">3.62140 3.59668 2.64863 1.88245 2.36903 2.92148 2.91431 2.08976 2.95904 2.86923 2.09021 2.92815 2.08860 2.09571 2.91895 2.08999 2.09490 2.92100 2.09668 2.09140 2.09614 2.09177 2.90691 2.08771 2.08391 2.92203 2.09315 2.09229 2.09054 2.08861 2.08993 1.75184 1.90433 1.92217 1.91254 1.84310 1.94484 1.90786 1.93071 1.93888 1.94183 1.90719 1.90049 1.89057 1.88336 1.94911 1.90343 1.90476 1.93395 1.90890 1.86143 1.93428 1.90731 1.90065 1.93250 1.91214 1.87577 1.94006 1.91014 1.91391 1.90613 1.92687 1.86514 1.93828 1.91042 1.91138 1.91058 1.92605 1.86568 2.12089 1.94608 2.21450 1.90988 1.88407 1.86955 1.93771 1.94742 1.91288 1.94573 1.91531 1.90586 1.91515 1.91563 1.86436 1.94049 1.93569 1.93821 1.88208 1.88148 1.88350 1.92052 -2.21734 -0.13740 -3.04260 1.12981 -0.92883 0.01343 3.09622 3.08209 -1.08067 0.99716 0.95582 3.07624 -1.12911 -1.18360 0.93683 3.01466 -3.08821 1.05167 -0.97558 -0.95638 -3.09967 1.15626 1.16986 -0.97344 -3.00069 -0.97017 -3.10449 1.13441 -3.11461 1.03426 -1.01003 1.12466 -1.00965 -3.05394 2.59227 -0.61200 -1.54825 1.53067 0.50024 -2.70402 0.96541 -1.14153 3.10094 3.09120 0.98425 -1.05646 -1.14481 3.03143 0.99072 0.98156 -1.12998 3.11315 3.10112 0.98958 -1.05048 -1.11619 3.05545 1.01540 -0.97970 1.13176 -3.10273 1.12961 -3.04212 -0.99342 -3.10770 -0.99625 1.05245 -3.13438 -1.00892 1.02916 -1.05649 1.06896 3.10705 1.08291 -3.07482 -1.03674 1.05824 -3.13096 -1.03668 -1.06731 1.02668 3.12095 -3.11099 -1.01700 1.07727</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">0.000097 0.000014 0.003060 0.000827</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.817287e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 11 10 28 10 5 6 14 7 10 15 8 16 17 9 18 19 9 20 21 22 23 12 24 25 13 26 27 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9163 1.9032 1.4017 0.9962 1.2537 1.546 1.5423 1.1059 1.5659 1.5183 1.1061 1.5494 1.1052 1.109 1.5447 1.106 1.1086 1.5458 1.1095 1.1067 1.1092 1.1069 1.5383 1.1048 1.1028 1.5462 1.1076 1.1072 1.1062 1.1052 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 10 1 1 1 5 5 6 4 4 4 7 7 10 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 2 2 3 1 1 1 12 12 24 11 11 11 13 13 26 12 12 12 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">11 28 5 6 14 6 14 14 7 10 15 10 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 5 5 12 24 25 24 25 25 13 26 27 26 27 27 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">100.3854 109.0906 110.1401 109.5752 105.601 111.4338 109.311 110.6183 111.0943 111.2664 109.2747 108.8866 108.3161 107.9033 111.678 109.0567 109.132 110.8092 109.3716 106.6526 110.8281 109.2806 108.8976 110.7262 109.5541 107.4745 111.156 109.4437 109.6603 109.2129 110.4032 106.863 111.0538 109.458 109.5128 109.4669 110.3582 106.8965 121.4995 111.51 126.8931 109.4249 107.96 107.1285 111.0116 111.5706 109.6023 111.4788 109.7288 109.1931 109.7333 109.7646 106.8284 111.1803 110.9069 111.0501 107.8355 107.8034 107.9165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">11 11 11 4 4 4 28 28 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 10 10 10 15 15 15 4 4 7 7 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 24 24 24 25 25 25 11 11 11 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">4 4 4 11 11 11 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 6 14 12 24 25 3 5 7 10 15 7 10 15 7 10 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 13 26 27 13 26 27 13 26 27 29 30 31 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">110.0534 -127.0236 -7.8583 -174.361 64.7096 -53.2559 0.7689 177.4146 176.5741 -61.93 57.1197 54.7474 176.2433 -64.707 -67.8288 53.6671 172.7169 -176.9414 60.2543 -55.897 -54.788 -177.5924 66.2563 67.0339 -55.7704 -171.9217 -55.576 -177.8674 65.0033 -178.4539 59.2547 -57.8746 64.4494 -57.842 -174.9713 148.5369 -35.0395 -88.6886 87.735 28.6704 -154.906 55.3177 -65.4005 177.6765 177.1167 56.3986 -60.5244 -65.5873 173.6945 56.7715 56.239 -64.7404 178.3729 177.6839 56.7045 -60.1823 -63.9498 175.0708 58.184 -56.1407 64.8335 -177.7817 64.7134 -174.3125 -56.9276 -178.0685 -57.0943 60.2906 -179.5434 -57.7689 59.0067 -60.485 61.2895 178.0651 62.0828 -176.1427 -59.3671 60.6326 -179.3911 -59.399 -61.1394 58.837 178.8291 -178.2502 -58.2739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.459627"
                                 y3="-0.540017"
                                 z3="-1.042438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.234695"
                                 y3="2.281482"
                                 z3="-0.377282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.076194"
                                 y3="1.509071"
                                 z3="1.259364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.023063"
                                 y3="-1.115213"
                                 z3="-0.061747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.092985"
                                 y3="-0.076377"
                                 z3="-0.242204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.399894"
                                 y3="-2.479178"
                                 z3="-0.601842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.380349"
                                 y3="-0.538792"
                                 z3="0.470939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.688712"
                                 y3="-2.95071"
                                 z3="0.090088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.812819"
                                 y3="-1.915101"
                                 z3="-0.051285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.650155"
                                 y3="1.253626"
                                 z3="0.326106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.638478"
                                 y3="0.03012"
                                 z3="0.232368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.808473"
                                 y3="0.655914"
                                 z3="-0.516237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.865804"
                                 y3="1.172016"
                                 z3="0.459812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.305246"
                                 y3="-1.19317"
                                 z3="1.01489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.318794"
                                 y3="0.058901"
                                 z3="-1.335623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.407978"
                                 y3="-3.221533"
                                 z3="-0.445176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.558108"
                                 y3="-2.438196"
                                 z3="-1.698915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.186908"
                                 y3="0.202139"
                                 z3="0.306795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.21558"
                                 y3="-0.583696"
                                 z3="1.565647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.490281"
                                 y3="-3.146859"
                                 z3="1.16161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.010868"
                                 y3="-3.917361"
                                 z3="-0.341283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.117666"
                                 y3="-1.835292"
                                 z3="-1.113323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.711069"
                                 y3="-2.256003"
                                 z3="0.498163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.961558"
                                 y3="-0.821555"
                                 z3="0.855638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.143894"
                                 y3="0.763556"
                                 z3="0.90409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.269619"
                                 y3="-0.080832"
                                 z3="-1.206665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.456747"
                                 y3="1.492504"
                                 z3="-1.156061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.963447"
                                 y3="3.178533"
                                 z3="-0.046381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.27662"
                                 y3="0.365424"
                                 z3="1.077531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.702989"
                                 y3="1.634048"
                                 z3="-0.075807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.45384"
                                 y3="1.928451"
                                 z3="1.138625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/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">1.0494569 0.4300373 0.3386264</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.03900 0.02567 0.04258 0.05346 0.08920 0.09787 0.10314 0.10981 0.11749 0.12240 0.12915 0.13353 0.14410 0.15078 0.16177 0.16810 0.17056 0.17647 0.18259 0.18322 0.18659 0.19521 0.19823 0.20351 0.21364 0.21469 0.21854 0.22517 0.22564 0.24900 0.25466 0.26893 0.27489 0.28406 0.29802 0.30064 0.30224 0.30391 0.33151 0.33196 0.34186 0.34875 0.35898 0.36827 0.37624 0.38623 0.40945 0.41878 0.43019 0.43551 0.45395 0.47022 0.48392 0.49584 0.50221 0.50664 0.51958 0.52881 0.54300 0.58787 0.61821 0.62543 0.63922 0.68104 0.69806 0.72278 0.74721 0.75982 0.81988 0.83155 0.85099 0.86473 0.87507 0.90216 0.91320 0.93792 0.95683 0.96772 0.97452 0.99987 1.01691 1.04699 1.05420 1.06833 1.08428 1.09162 1.10464 1.11003 1.11606 1.15729 1.17418 1.18863 1.20752 1.21900 1.23305 1.25025 1.37495 1.39570 1.42905 1.45052 1.61479 1.74251 5.17854 5.21932 5.35333 7.50883 22.40596 22.50837 22.53228 22.58869 22.61111 22.62952 22.66496 22.67853 22.68500 22.69065 41.46619 41.55666 191.76524</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="174">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="174">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|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|V|V|V|V|V|V|V|V|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="174">-88.05591 -18.80070 -18.76378 -10.03173 -9.92535 -9.91955 -9.90245 -9.90113 -9.89535 -9.89443 -9.89279 -9.88982 -9.87566 -7.65978 -5.68304 -5.67779 -5.66859 -1.03248 -0.94373 -0.78236 -0.73266 -0.69976 -0.69408 -0.64789 -0.60467 -0.57496 -0.54805 -0.52824 -0.51095 -0.49864 -0.45797 -0.42576 -0.41732 -0.41190 -0.40204 -0.39957 -0.39172 -0.36950 -0.36664 -0.35260 -0.34430 -0.33886 -0.33064 -0.31993 -0.31172 -0.30605 -0.29757 -0.28459 -0.28402 -0.27689 -0.27076 -0.26612 -0.25483 -0.23093 -0.17526 -0.03900 0.02567 0.04258 0.05346 0.08920 0.09787 0.10314 0.10981 0.11749 0.12240 0.12915 0.13353 0.14410 0.15078 0.16177 0.16810 0.17056 0.17647 0.18259 0.18322 0.18659 0.19521 0.19823 0.20351 0.21364 0.21469 0.21854 0.22517 0.22564 0.24900 0.25466 0.26893 0.27489 0.28406 0.29802 0.30064 0.30224 0.30391 0.33151 0.33196 0.34186 0.34875 0.35898 0.36827 0.37624 0.38623 0.40945 0.41878 0.43019 0.43551 0.45395 0.47022 0.48392 0.49584 0.50221 0.50664 0.51958 0.52881 0.54300 0.58787 0.61821 0.62543 0.63922 0.68104 0.69806 0.72278 0.74721 0.75982 0.81988 0.83155 0.85099 0.86473 0.87507 0.90216 0.91320 0.93792 0.95683 0.96772 0.97452 0.99987 1.01691 1.04699 1.05420 1.06833 1.08428 1.09162 1.10464 1.11003 1.11606 1.15729 1.17418 1.18863 1.20752 1.21900 1.23305 1.25025 1.37495 1.39570 1.42905 1.45052 1.61479 1.74251 5.17854 5.21932 5.35333 7.50883 22.40596 22.50837 22.53228 22.58869 22.61111 22.62952 22.66496 22.67853 22.68500 22.69065 41.46619 41.55666 191.76524</array>
                     <matrix cols="174"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="174">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="174">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">0.74101 1.22739 0.97725 1.00823 1.06418 0.86759 1.79278 1.80841 1.79613 0.21179 0.20939 0.21173 0.62842 0.82743 0.66589 0.38231 0.83083 0.54304 1.13231 0.85942 0.95149 0.87392 1.23864 0.99489 1.23305 0.47358 0.19559 0.45799 1.13243 0.85924 0.97121 0.83277 1.05535 1.29374 1.06899 0.30684 0.43074 0.27011 1.17433 0.81406 0.70832 0.75919 0.83432 0.87957 0.90579 0.09749 0.11981 0.28584 1.17430 0.81401 0.72711 0.55982 0.87615 0.84887 0.91428 -0.01130 0.01420 0.14255 1.17429 0.81419 0.72307 0.61176 0.89179 0.86860 0.90358 0.11621 0.08541 0.17452 1.17428 0.81418 0.72314 0.63543 0.87305 0.88954 0.90291 0.14551 0.11924 0.17978 1.17428 0.81425 0.72301 0.61695 0.86203 0.89537 0.90671 0.07033 0.15422 0.18950 1.17428 0.81425 0.72321 0.61966 0.89274 0.85898 0.91261 0.14467 0.06332 0.19384 1.17463 0.81378 0.81114 0.23407 0.76449 0.88909 0.79762 0.13354 0.12219 0.12195 1.17429 0.81418 0.71929 0.76947 0.86443 0.93120 0.87137 0.10927 0.26629 0.13349 1.17427 0.81430 0.72312 0.60372 0.86605 0.91099 0.88815 0.06943 0.14871 0.13945 1.17423 0.81435 0.72651 0.67403 0.89919 0.91827 0.90102 0.18419 0.21456 0.18420 0.50630 0.20772 0.50203 0.22741 0.51187 0.26664 0.51167 0.27577 0.51334 0.26178 0.51265 0.27170 0.51419 0.28554 0.51512 0.27804 0.51364 0.28653 0.51463 0.27773 0.51235 0.24295 0.50320 0.20188 0.51173 0.27751 0.51097 0.27410 0.47332 0.15335 0.51469 0.27375 0.51487 0.26397 0.51397 0.26918</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1236 -0.3598 0.5904</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3193</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.2412 -80.1728 -92.1551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1326 0.6902 -2.0379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9485 5.0169 -6.9654 2.1326 0.6902 -2.0379</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-85.0563 98.7180 20.0100 -40.0848 23.1203 10.8962 -37.5200 15.9920 7.5787 -8.6138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2929.3886 -1224.1045 -358.5341 -318.2759 18.1545 -357.3450 -69.5846 43.8211 -80.3820 -723.8975 -556.7484 -298.1049 -32.7968 9.0467 -105.9137</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.47787"
                                 y3="-0.455675"
                                 z3="-1.236061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.459992"
                                 y3="2.342785"
                                 z3="-0.454435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.025329"
                                 y3="1.569247"
                                 z3="1.193708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.003895"
                                 y3="-1.049419"
                                 z3="-0.175811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.177369"
                                 y3="-0.049915"
                                 z3="-0.293992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.422839"
                                 y3="-2.465587"
                                 z3="-0.620403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.431328"
                                 y3="-0.557162"
                                 z3="0.494871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.668097"
                                 y3="-2.964045"
                                 z3="0.155262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.843401"
                                 y3="-1.968879"
                                 z3="0.022332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.788217"
                                 y3="1.320728"
                                 z3="0.230399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.705732"
                                 y3="0.03298"
                                 z3="0.133502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.947134"
                                 y3="0.683547"
                                 z3="-0.50064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.983852"
                                 y3="1.089835"
                                 z3="0.572221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.362714"
                                 y3="-1.061289"
                                 z3="0.867439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.457429"
                                 y3="0.060172"
                                 z3="-1.358369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.429457"
                                 y3="-3.154971"
                                 z3="-0.479458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.646229"
                                 y3="-2.45434"
                                 z3="-1.706609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.262757"
                                 y3="0.159324"
                                 z3="0.358842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.188569"
                                 y3="-0.583992"
                                 z3="1.576205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.411274"
                                 y3="-3.084576"
                                 z3="1.227876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.964179"
                                 y3="-3.962893"
                                 z3="-0.218166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.171106"
                                 y3="-1.923143"
                                 z3="-1.036372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.712011"
                                 y3="-2.317663"
                                 z3="0.613192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.978275"
                                 y3="-0.882196"
                                 z3="0.689073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.180826"
                                 y3="0.731603"
                                 z3="0.806153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.410295"
                                 y3="-0.018585"
                                 z3="-1.221305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.635901"
                                 y3="1.575903"
                                 z3="-1.07742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.211044"
                                 y3="3.220828"
                                 z3="-0.055123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.334711"
                                 y3="0.209342"
                                 z3="1.142672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.866478"
                                 y3="1.565774"
                                 z3="0.107514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.549619"
                                 y3="1.808161"
                                 z3="1.292303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.131991 0.000000 3.501955 2.317972 0.000000 1.916322 3.702012 2.955242 0.000000 2.846477 2.414669 2.482364 1.545968 0.000000 2.833985 4.921754 4.441722 1.542306 2.551731 0.000000 4.276477 3.202245 3.286156 2.566041 1.565893 2.986629 0.000000 4.257324 5.345791 4.932321 2.558314 2.989113 1.549447 2.547732 0.000000 4.748339 4.553194 4.672471 2.991231 2.560888 2.553224 1.544681 1.545757 0.000000 3.231294 1.401741 1.253684 2.529381 1.518252 3.897890 2.509230 4.374827 3.884403 0.000000 1.903190 4.799387 3.307997 2.934168 3.907441 4.074207 5.183459 5.302170 5.900227 3.724965 0.000000 2.817080 5.656166 4.408598 4.326583 5.180850 5.387769 6.573826 6.727998 7.308915 4.833629 1.538328 0.000000 4.236791 6.644323 5.070303 5.478466 6.325346 6.579946 7.596281 7.801040 8.421639 5.786790 2.549363 1.546249 0.000000 2.456635 4.081339 2.678945 1.105855 2.177994 2.191534 2.863499 2.872607 3.437601 2.721115 2.688089 4.214755 5.105821 0.000000 2.982790 2.455081 3.292615 2.177705 1.106097 2.827442 2.182678 3.388414 2.818564 2.135657 4.422480 5.507595 6.802756 3.086231 0.000000 2.992960 5.813429 5.032349 2.171023 3.501094 1.105226 3.985225 2.199785 3.517131 4.692388 3.964868 5.206603 6.314025 2.490399 3.830140 0.000000 2.954298 5.024197 4.998660 2.174796 2.838813 1.108996 3.410627 2.184164 2.837688 4.245386 4.561624 5.692072 7.032216 3.095849 2.664975 1.775918 0.000000 5.039393 2.945995 3.628474 3.516688 2.195180 3.989262 1.105952 3.512808 2.195073 2.736550 5.974078 7.279839 8.301684 3.859094 2.493563 5.031873 4.235982 0.000000 4.622562 3.635979 3.076092 2.838834 2.192122 3.388700 1.108573 2.820394 2.182026 2.720319 5.139671 6.600514 7.433256 2.690577 3.092125 4.205917 4.080917 1.785601 0.000000 4.618360 5.682322 4.855932 2.844805 3.402934 2.185472 2.822344 1.109498 2.179243 4.559590 5.278877 6.774884 7.665065 2.714892 4.071883 2.511620 3.097368 3.834852 2.641674 0.000000 5.018404 6.330213 6.029684 3.511813 3.992019 2.186195 3.510790 1.106711 2.192478 5.431459 6.156195 7.524149 8.627276 3.874567 4.212115 2.539784 2.495633 4.360265 3.832374 1.779938 0.000000 4.879171 4.633001 5.202495 3.396348 2.834624 2.832004 2.181256 2.182316 1.109205 4.219664 6.303351 7.599420 8.841320 4.105505 2.640816 3.845986 2.665781 2.508324 3.095846 3.093986 2.507332 0.000000 5.815634 5.284996 5.388570 3.997636 3.519953 3.516005 2.180254 2.192053 1.106909 4.683267 6.851499 8.301228 9.339741 4.271592 3.824172 4.364256 3.846969 2.530214 2.500777 2.501876 2.540247 1.780248 0.000000 2.477757 5.604135 3.909714 3.109554 4.350688 3.973591 5.422838 5.119357 5.959642 4.387450 1.104757 2.192181 2.815120 2.627745 4.975495 3.609354 4.620385 6.335953 5.250924 4.940539 5.894202 6.471137 6.842971 0.000000 2.464633 4.176188 2.391436 2.984845 3.619194 4.363045 4.798936 5.375471 5.757590 3.081198 1.102751 2.197694 2.835491 2.554163 4.286360 4.452588 4.945347 5.491830 4.627676 5.257780 6.345753 6.251860 6.637830 1.803880 0.000000 2.964858 6.373729 5.294172 4.651962 5.664175 5.450512 7.074117 6.893295 7.613566 5.561090 2.178003 1.107640 2.185017 4.672579 5.869853 5.121945 5.633548 7.836086 7.189627 7.020644 7.562920 7.819154 8.638460 2.538907 3.105463 0.000000 2.968093 5.190794 4.308442 4.577481 5.140487 5.745944 6.620675 7.089642 7.467014 4.620424 2.170751 1.107177 2.185075 4.631524 5.321502 5.746304 5.913999 7.187561 6.755095 7.246270 7.923223 7.653780 8.485861 3.097616 2.525457 1.778421 0.000000 4.705480 0.996185 2.386046 4.439232 3.279626 5.768546 4.008092 6.205305 5.440923 1.967405 5.053621 5.765681 6.581142 4.654499 3.427667 6.597129 5.937504 3.708598 4.253638 6.437724 7.224931 5.591523 6.113621 5.910924 4.294510 6.591906 5.219553 0.000000 4.579939 7.298652 5.530097 5.641240 6.673710 6.588858 7.830616 7.751431 8.537056 6.289489 2.821535 2.202434 1.106248 5.139164 7.239519 6.165340 7.140396 8.633270 7.577405 7.507694 8.516643 9.035742 9.407937 2.636285 3.214497 2.548506 3.111633 7.304154 0.000000 5.015110 7.388957 5.991094 6.432790 7.237917 7.505813 8.573826 8.791550 9.400160 6.660338 3.512897 2.198194 1.105214 6.145759 7.619400 7.224345 7.865603 9.240357 8.465360 8.708997 9.591215 9.754944 10.348151 3.830468 3.842911 2.529115 2.525796 7.270279 1.787243 0.000000 4.577469 6.281110 4.582243 5.572756 6.226329 6.829985 7.413790 7.920025 8.398548 5.464222 2.809627 2.200542 1.105924 5.093567 6.794568 6.689360 7.359295 8.038858 7.155848 7.712021 8.832674 8.885659 9.259489 3.173489 2.646979 3.110408 2.550375 6.082468 1.787451 1.787901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9818430 0.4081116 0.3240477</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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7021 NPrTT= 34256 LenC2= 6484 LenP2D= 20959.</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= 174 RedAO= T EigKep= 1.83D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31.</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">-939.225996406413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.254921827275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028925420862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.514107147882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259185320607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.407872488420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106234659462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.583694757038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175822268619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590541083546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006846326508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590757328825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216245279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590769615870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012287045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590770412006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000796136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804524136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034112130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804893674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804841987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804911092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804916394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804916654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804916670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.590804916644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-939.590804917</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">9.363679155489e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.143483334331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.300321485095e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699053.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111528 IEndB=      111528 NGot=   939524096 MDV=   823504644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504644 LenY=   823473927</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=  15225 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">-4.42076923e-01 -1.41540388e-01 2.32294699e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009405139 -0.001241428 -0.025105220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017385849 0.015365024 -0.020984299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040821146 0.001578369 0.056499420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007908934 -0.003990471 0.005444279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003711465 -0.001974529 -0.000199147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001483296 -0.011376743 0.001895190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010889814 0.003979942 0.002831212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003133007 -0.008772969 -0.001242130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007508992 -0.002789699 0.001163458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029345574 -0.003793833 -0.043927851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005263558 0.007126336 0.015201433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007665671 0.003303238 -0.003819560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793744 0.002998209 0.000397050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532796 0.001599646 -0.006373810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004072448 -0.000745482 0.011421872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346940 0.002490290 0.000534756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281371 0.002858211 0.000378700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000379713 -0.000031163 -0.000198143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001680535 -0.000892917 0.000277829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587621 0.001333458 0.001629087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351889 -0.000658711 -0.000335090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001172471 0.000686523 -0.001295295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000352357 0.000159557 0.000589985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002275517 -0.001691885 -0.000830038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001943951 -0.002229938 -0.004550037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001423185 -0.000454780 0.001205826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624123 -0.001566135 0.001855229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639168 -0.002403038 0.003588344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001967243 -0.005517090 0.003406480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005092617 0.002629165 -0.002937363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003174830 0.004022842 0.003477830</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056499420</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010759054</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603571958493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588281930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016323437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588021977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000259953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588361111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588391530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588395758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588396074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588396054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588396083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-939.603588396</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.357333641992e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.102871782211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.280410080443e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699053.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111528 IEndB=      111528 NGot=   939524096 MDV=   823504644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504644 LenY=   823473927</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">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 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 V V V V V V V V 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="174">-88.059244 -18.810215 -18.766417 -10.036260 -9.930751 -9.923248 -9.908606 -9.906095 -9.898911 -9.896805 -9.896647 -9.892933 -9.881737 -7.660129 -5.683425 -5.678918 -5.669167 -1.015687 -0.934754 -0.772691 -0.720900 -0.696613 -0.688527 -0.642809 -0.601210 -0.573114 -0.546404 -0.528466 -0.511290 -0.497459 -0.454288 -0.423557 -0.412668 -0.409492 -0.402235 -0.393944 -0.390017 -0.368976 -0.361658 -0.351574 -0.342917 -0.338499 -0.333260 -0.320444 -0.311814 -0.307255 -0.296687 -0.285857 -0.285364 -0.278866 -0.272708 -0.266555 -0.252013 -0.231149 -0.177054 -0.052010 0.009213 0.028464 0.039185 0.088855 0.095379 0.102506 0.104798 0.116033 0.119977 0.125558 0.129197 0.141703 0.145174 0.152033 0.167591 0.168165 0.171744 0.178851 0.180950 0.182423 0.190961 0.193741 0.198293 0.206137 0.210096 0.214544 0.220491 0.222773 0.243985 0.252704 0.264864 0.274888 0.282590 0.293063 0.296877 0.298492 0.302066 0.324122 0.325203 0.332897 0.345448 0.357106 0.362007 0.370765 0.381743 0.397479 0.410178 0.419109 0.422140 0.442895 0.451745 0.476814 0.478143 0.488159 0.492736 0.502099 0.509973 0.534237 0.578499 0.599220 0.608472 0.635000 0.677709 0.692382 0.716082 0.743059 0.749696 0.810580 0.824727 0.842187 0.850987 0.867253 0.887714 0.903344 0.942223 0.951184 0.963441 0.976564 0.987100 1.013346 1.046592 1.052647 1.061783 1.077501 1.089421 1.100318 1.110708 1.111317 1.143221 1.174629 1.184036 1.204279 1.205501 1.211411 1.238769 1.357943 1.380062 1.418073 1.431226 1.621113 1.736413 5.171717 5.209674 5.322565 7.477356 22.392871 22.505975 22.524584 22.584592 22.609079 22.620604 22.656127 22.663728 22.675853 22.684455 41.460455 41.548103 191.721410</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T16:48:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.206220 -0.410882 -0.221422 -0.578716 -0.059991 -0.363398 -0.457048 -0.406647 -0.397562 0.137500 -0.653263 -0.338194 -0.690545 0.285980 0.270561 0.221490 0.212564 0.224885 0.215653 0.200279 0.206840 0.199832 0.207643 0.244701 0.294917 0.210763 0.214935 0.373332 0.211559 0.221160 0.216853</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">0.74105 1.22735 0.97793 1.00820 1.06629 0.88819 1.79136 1.80883 1.79481 0.21232 0.20965 0.21231 0.60504 0.82823 0.64294 0.40914 0.87450 0.55247 1.13238 0.85934 0.95612 0.88891 1.22598 0.99590 1.21940 0.46977 0.20750 0.45483 1.13253 0.85917 0.97464 0.85493 1.04342 1.29419 1.04141 0.32002 0.44495 0.28459 1.17442 0.81407 0.70979 0.76461 0.81596 0.86717 0.89144 0.10980 0.12475 0.25059 1.17431 0.81403 0.72786 0.56837 0.87171 0.84379 0.91984 -0.01289 0.01834 0.14668 1.17430 0.81420 0.72364 0.61936 0.89286 0.86055 0.90244 0.11542 0.08195 0.17555 1.17431 0.81418 0.72372 0.64388 0.86920 0.88402 0.89824 0.14843 0.11220 0.17448 1.17430 0.81426 0.72307 0.62607 0.85593 0.89507 0.90301 0.06980 0.15505 0.18038 1.17430 0.81426 0.72313 0.62798 0.88857 0.85335 0.91379 0.13918 0.06259 0.19162 1.17473 0.81380 0.81185 0.26466 0.74775 0.87892 0.77942 0.13315 0.11872 0.12222 1.17437 0.81418 0.72022 0.77431 0.85104 0.93008 0.84497 0.11396 0.25222 0.15459 1.17429 0.81430 0.72401 0.60869 0.85602 0.91275 0.88626 0.06470 0.15784 0.13857 1.17426 0.81438 0.72544 0.68378 0.89318 0.91518 0.89051 0.18522 0.21636 0.17629 0.51048 0.21646 0.50987 0.22742 0.51264 0.26803 0.51182 0.28022 0.51351 0.26241 0.51195 0.27421 0.51300 0.29095 0.51437 0.27895 0.51289 0.29073 0.51405 0.27782 0.51179 0.24899 0.50699 0.20085 0.51248 0.27811 0.51202 0.27369 0.47370 0.15103 0.51052 0.28108 0.51076 0.27006 0.51017 0.27491</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.149396 -0.410134 -0.249839 -0.522601 -0.072043 -0.360285 -0.442656 -0.396939 -0.388769 0.154792 -0.629946 -0.337447 -0.674599 0.273061 0.262713 0.219324 0.207959 0.224078 0.213840 0.196049 0.206684 0.196379 0.208136 0.239218 0.292157 0.209410 0.214284 0.375278 0.208400 0.219182 0.214919</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.69337315e-01 -2.08095438e-01 3.18448241e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1929 -0.5289 0.8094</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5356</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8373 -80.2808 -92.9480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8637 0.8979 -1.8308</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1847 4.7412 -7.9260 1.8637 0.8979 -1.8308</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.5811 92.6515 32.1269 -41.1720 21.9937 15.5975 -36.9659 14.3059 11.6763 -8.7821</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3058.7380 -1230.2591 -395.0047 -298.8634 21.4391 -355.3820 -61.3032 53.3252 -71.2937 -743.0548 -593.6423 -309.0941 -27.5264 10.3612 -100.3480</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">-939.6035884</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.216E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.85E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3677719,3.5249896,-5.8927615,1.3855954,0.6675625,-1.3611764</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4693373 -0.2080954 0.3184482</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="1.47786982"
                        y3="-0.45567525"
                        z3="-1.2360613">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017528 0.000007186 -0.000024956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000052705 -0.000068749 0.000073443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029759 -0.000060523 -0.000026056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010741 -0.000047599 0.000015469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066799 -0.000029688 -0.000016056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018818 0.000054116 -0.000009900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000030832 -0.000026702 0.000006299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000039813 0.000004549 0.000011401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020220 0.000015017 0.000010345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000038986 0.000168949 0.000011198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000045841 0.000033519 0.000004527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000045101 -0.000033334 0.000009220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002018 0.000000590 -0.000010701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000199 -0.000002075 -0.000005641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002695 0.000005207 0.000004439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000559 0.000000086 -0.000008304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005553 0.000009748 -0.000007797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008540 0.000007438 0.000008507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003069 -0.000001005 0.000006272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002995 -0.000001365 0.000001587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005815 0.000001285 -0.000014400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009344 0.000006916 -0.000007786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000274 -0.000002759 0.000007320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015926 -0.000017716 -0.000008448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011338 -0.000013303 0.000006741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009501 0.000011349 -0.000015353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009384 0.000004506 -0.000011097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000015975 -0.000011282 -0.000001894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005103 -0.000012262 -0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000016707 0.000001923 -0.000012120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002908 -0.000004022 0.000007266</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4599918"
                        y3="2.34278455"
                        z3="-0.45443507"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02532888"
                        y3="1.5692466"
                        z3="1.19370767"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.00389509"
                        y3="-1.0494192"
                        z3="-0.17581137"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17736914"
                        y3="-0.04991486"
                        z3="-0.29399249"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.42283861"
                        y3="-2.46558674"
                        z3="-0.62040345"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43132847"
                        y3="-0.5571625"
                        z3="0.49487102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.66809683"
                        y3="-2.96404488"
                        z3="0.15526151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84340113"
                        y3="-1.968879"
                        z3="0.02233241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.78821684"
                        y3="1.32072824"
                        z3="0.23039889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.70573184"
                        y3="0.03298009"
                        z3="0.13350186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.94713422"
                        y3="0.6835471"
                        z3="-0.50063977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.98385221"
                        y3="1.08983494"
                        z3="0.57222137"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.36271424"
                        y3="-1.06128884"
                        z3="0.86743917"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.45742928"
                        y3="0.06017221"
                        z3="-1.3583694"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.42945734"
                        y3="-3.15497051"
                        z3="-0.47945802"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.64622938"
                        y3="-2.45434035"
                        z3="-1.70660902"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.26275728"
                        y3="0.1593238"
                        z3="0.35884199"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.18856862"
                        y3="-0.58399157"
                        z3="1.57620453"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.41127384"
                        y3="-3.08457558"
                        z3="1.22787565"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.96417859"
                        y3="-3.96289256"
                        z3="-0.21816579"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17110552"
                        y3="-1.92314306"
                        z3="-1.03637181"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71201089"
                        y3="-2.31766264"
                        z3="0.61319155"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.97827495"
                        y3="-0.8821964"
                        z3="0.68907318"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18082634"
                        y3="0.73160325"
                        z3="0.80615283"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41029465"
                        y3="-0.01858517"
                        z3="-1.22130514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.63590071"
                        y3="1.57590341"
                        z3="-1.07742032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.21104357"
                        y3="3.22082771"
                        z3="-0.0551228"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.33471095"
                        y3="0.20934176"
                        z3="1.14267226"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.86647754"
                        y3="1.56577441"
                        z3="0.10751417"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.54961897"
                        y3="1.80816103"
                        z3="1.2923027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.17079999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18O2S)]</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="1.47787"
                        y3="-0.45568"
                        z3="-1.23606"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.45999"
                        y3="2.34279"
                        z3="-0.45444"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02533"
                        y3="1.56925"
                        z3="1.19371"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0039"
                        y3="-1.04942"
                        z3="-0.17581"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17737"
                        y3="-0.04992"
                        z3="-0.29399"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.42284"
                        y3="-2.46559"
                        z3="-0.6204"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43133"
                        y3="-0.55716"
                        z3="0.49487"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6681"
                        y3="-2.96405"
                        z3="0.15526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8434"
                        y3="-1.96888"
                        z3="0.02233"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.78822"
                        y3="1.32073"
                        z3="0.2304"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.70573"
                        y3="0.03298"
                        z3="0.1335"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.94713"
                        y3="0.68355"
                        z3="-0.50064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.98385"
                        y3="1.08984"
                        z3="0.57222"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.36271"
                        y3="-1.06129"
                        z3="0.86744"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.45743"
                        y3="0.06017"
                        z3="-1.35837"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.42946"
                        y3="-3.15497"
                        z3="-0.47946"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.64623"
                        y3="-2.45434"
                        z3="-1.70661"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.26276"
                        y3="0.15932"
                        z3="0.35884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.18857"
                        y3="-0.58399"
                        z3="1.57621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.41127"
                        y3="-3.08458"
                        z3="1.22788"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.96418"
                        y3="-3.96289"
                        z3="-0.21817"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17111"
                        y3="-1.92314"
                        z3="-1.03637"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71201"
                        y3="-2.31766"
                        z3="0.61319"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.97828"
                        y3="-0.8822"
                        z3="0.68907"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18083"
                        y3="0.7316"
                        z3="0.80615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4103"
                        y3="-0.01859"
                        z3="-1.22131"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.6359"
                        y3="1.5759"
                        z3="-1.07742"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.21104"
                        y3="3.22083"
                        z3="-0.05512"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.33471"
                        y3="0.20934"
                        z3="1.14267"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.86648"
                        y3="1.56577"
                        z3="0.10751"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.54962"
                        y3="1.80816"
                        z3="1.2923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C10H18O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.17079999999993</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/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/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-22268.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=000273171-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">000273171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 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="31">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000535 0.000124 0.095025 0.030747</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.340163e-05</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">947.1247345386</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="1.47787"
                                 y3="-0.455675"
                                 z3="-1.236061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.459992"
                                 y3="2.342785"
                                 z3="-0.454435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.025329"
                                 y3="1.569247"
                                 z3="1.193708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.003895"
                                 y3="-1.049419"
                                 z3="-0.175811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.177369"
                                 y3="-0.049915"
                                 z3="-0.293992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.422839"
                                 y3="-2.465587"
                                 z3="-0.620403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.431328"
                                 y3="-0.557162"
                                 z3="0.494871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.668097"
                                 y3="-2.964045"
                                 z3="0.155262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.843401"
                                 y3="-1.968879"
                                 z3="0.022332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.788217"
                                 y3="1.320728"
                                 z3="0.230399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.705732"
                                 y3="0.03298"
                                 z3="0.133502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.947134"
                                 y3="0.683547"
                                 z3="-0.50064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.983852"
                                 y3="1.089835"
                                 z3="0.572221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.362714"
                                 y3="-1.061289"
                                 z3="0.867439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.457429"
                                 y3="0.060172"
                                 z3="-1.358369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.429457"
                                 y3="-3.154971"
                                 z3="-0.479458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.646229"
                                 y3="-2.45434"
                                 z3="-1.706609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.262757"
                                 y3="0.159324"
                                 z3="0.358842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.188569"
                                 y3="-0.583992"
                                 z3="1.576205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.411274"
                                 y3="-3.084576"
                                 z3="1.227876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.964179"
                                 y3="-3.962893"
                                 z3="-0.218166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.171106"
                                 y3="-1.923143"
                                 z3="-1.036372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.712011"
                                 y3="-2.317663"
                                 z3="0.613192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.978275"
                                 y3="-0.882196"
                                 z3="0.689073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.180826"
                                 y3="0.731603"
                                 z3="0.806153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.410295"
                                 y3="-0.018585"
                                 z3="-1.221305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.635901"
                                 y3="1.575903"
                                 z3="-1.07742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.211044"
                                 y3="3.220828"
                                 z3="-0.055123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.334711"
                                 y3="0.209342"
                                 z3="1.142672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.866478"
                                 y3="1.565774"
                                 z3="0.107514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.549619"
                                 y3="1.808161"
                                 z3="1.292303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.131991 0.000000 3.501956 2.317972 0.000000 1.916322 3.702013 2.955242 0.000000 2.846477 2.414670 2.482364 1.545968 0.000000 2.833986 4.921755 4.441722 1.542306 2.551731 0.000000 4.276477 3.202244 3.286156 2.566040 1.565892 2.986629 0.000000 4.257324 5.345791 4.932321 2.558314 2.989113 1.549446 2.547733 0.000000 4.748339 4.553194 4.672471 2.991231 2.560888 2.553223 1.544682 1.545757 0.000000 3.231294 1.401742 1.253684 2.529380 1.518251 3.897890 2.509229 4.374827 3.884403 0.000000 1.903190 4.799388 3.307997 2.934168 3.907441 4.074207 5.183458 5.302171 5.900227 3.724965 0.000000 2.817079 5.656166 4.408599 4.326582 5.180849 5.387769 6.573825 6.727998 7.308914 4.833629 1.538328 0.000000 4.236791 6.644323 5.070303 5.478465 6.325346 6.579946 7.596280 7.801040 8.421639 5.786790 2.549362 1.546249 0.000000 2.456635 4.081339 2.678945 1.105854 2.177993 2.191534 2.863498 2.872607 3.437601 2.721115 2.688089 4.214755 5.105821 0.000000 2.982790 2.455082 3.292615 2.177704 1.106097 2.827442 2.182677 3.388414 2.818564 2.135657 4.422480 5.507594 6.802756 3.086230 0.000000 2.992961 5.813430 5.032350 2.171024 3.501094 1.105226 3.985225 2.199785 3.517130 4.692388 3.964868 5.206604 6.314026 2.490400 3.830139 0.000000 2.954298 5.024197 4.998661 2.174796 2.838812 1.108996 3.410627 2.184165 2.837688 4.245386 4.561624 5.692072 7.032215 3.095849 2.664974 1.775918 0.000000 5.039393 2.945994 3.628474 3.516688 2.195180 3.989262 1.105952 3.512808 2.195073 2.736550 5.974077 7.279838 8.301683 3.859094 2.493562 5.031873 4.235982 0.000000 4.622562 3.635979 3.076093 2.838835 2.192122 3.388700 1.108573 2.820394 2.182026 2.720319 5.139672 6.600514 7.433257 2.690577 3.092125 4.205918 4.080917 1.785601 0.000000 4.618361 5.682323 4.855932 2.844805 3.402934 2.185472 2.822344 1.109498 2.179244 4.559590 5.278878 6.774884 7.665065 2.714892 4.071883 2.511620 3.097369 3.834853 2.641674 0.000000 5.018405 6.330213 6.029685 3.511814 3.992019 2.186195 3.510791 1.106712 2.192479 5.431459 6.156195 7.524149 8.627277 3.874568 4.212115 2.539784 2.495634 4.360266 3.832374 1.779939 0.000000 4.879172 4.633002 5.202495 3.396349 2.834625 2.832004 2.181257 2.182316 1.109205 4.219664 6.303352 7.599420 8.841320 4.105505 2.640816 3.845986 2.665782 2.508324 3.095846 3.093987 2.507332 0.000000 5.815634 5.284997 5.388571 3.997636 3.519954 3.516005 2.180255 2.192052 1.106910 4.683267 6.851500 8.301228 9.339741 4.271592 3.824172 4.364255 3.846970 2.530215 2.500777 2.501876 2.540247 1.780249 0.000000 2.477756 5.604135 3.909714 3.109554 4.350688 3.973592 5.422837 5.119358 5.959642 4.387450 1.104756 2.192181 2.815120 2.627746 4.975495 3.609355 4.620385 6.335953 5.250924 4.940539 5.894203 6.471137 6.842971 0.000000 2.464633 4.176188 2.391436 2.984845 3.619194 4.363045 4.798935 5.375470 5.757589 3.081197 1.102751 2.197695 2.835491 2.554163 4.286359 4.452589 4.945346 5.491829 4.627676 5.257780 6.345754 6.251860 6.637830 1.803879 0.000000 2.964858 6.373729 5.294172 4.651962 5.664175 5.450512 7.074117 6.893295 7.613566 5.561091 2.178003 1.107640 2.185017 4.672579 5.869853 5.121945 5.633547 7.836086 7.189628 7.020645 7.562921 7.819155 8.638460 2.538907 3.105463 0.000000 2.968093 5.190794 4.308442 4.577481 5.140487 5.745944 6.620675 7.089642 7.467013 4.620425 2.170751 1.107177 2.185074 4.631524 5.321502 5.746304 5.913998 7.187561 6.755096 7.246270 7.923224 7.653780 8.485861 3.097615 2.525457 1.778421 0.000000 4.705481 0.996185 2.386047 4.439232 3.279627 5.768546 4.008091 6.205305 5.440923 1.967406 5.053621 5.765681 6.581142 4.654499 3.427667 6.597129 5.937504 3.708598 4.253639 6.437725 7.224932 5.591523 6.113621 5.910924 4.294510 6.591906 5.219554 0.000000 4.579939 7.298652 5.530097 5.641240 6.673710 6.588859 7.830615 7.751431 8.537056 6.289489 2.821535 2.202434 1.106248 5.139164 7.239518 6.165341 7.140395 8.633270 7.577405 7.507694 8.516644 9.035743 9.407937 2.636285 3.214497 2.548506 3.111632 7.304154 0.000000 5.015110 7.388958 5.991095 6.432790 7.237917 7.505814 8.573826 8.791551 9.400161 6.660339 3.512897 2.198194 1.105215 6.145760 7.619401 7.224345 7.865603 9.240357 8.465361 8.708998 9.591216 9.754944 10.348152 3.830468 3.842911 2.529115 2.525796 7.270280 1.787243 0.000000 4.577469 6.281110 4.582243 5.572756 6.226329 6.829986 7.413789 7.920026 8.398548 5.464222 2.809627 2.200543 1.105924 5.093567 6.794568 6.689361 7.359295 8.038858 7.155849 7.712021 8.832675 8.885660 9.259489 3.173488 2.646979 3.110408 2.550375 6.082469 1.787451 1.787902 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18O2S</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="1.008417"
                                 y3="-0.793731"
                                 z3="-1.001525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.853294"
                                 y3="2.891026"
                                 z3="-0.828473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.234003"
                                 y3="1.972726"
                                 z3="1.001145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.594824"
                                 y3="-0.697467"
                                 z3="0.04377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.373774"
                                 y3="0.594474"
                                 z3="-0.294078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.452105"
                                 y3="-1.954602"
                                 z3="-0.207999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.731215"
                                 y3="0.653958"
                                 z3="0.484276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.798332"
                                 y3="-1.891865"
                                 z3="0.556541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.580315"
                                 y3="-0.605762"
                                 z3="0.204678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.560242"
                                 y3="1.831676"
                                 z3="0.041456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.317364"
                                 y3="-0.513264"
                                 z3="0.351297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.708759"
                                 y3="-0.41004"
                                 z3="-0.296636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.812557"
                                 y3="-0.192602"
                                 z3="0.764135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.26105"
                                 y3="-0.658323"
                                 z3="1.097324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.593364"
                                 y3="0.61555"
                                 z3="-1.377954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.874795"
                                 y3="-2.849943"
                                 z3="0.086281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.650466"
                                 y3="-2.047525"
                                 z3="-1.295147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.279954"
                                 y3="1.568628"
                                 z3="0.19205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.51964"
                                 y3="0.725308"
                                 z3="1.570131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.604187"
                                 y3="-1.913844"
                                 z3="1.6487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.403057"
                                 y3="-2.788025"
                                 z3="0.319868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.866092"
                                 y3="-0.628388"
                                 z3="-0.866843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.520123"
                                 y3="-0.554969"
                                 z3="0.787285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.269536"
                                 y3="-1.364899"
                                 z3="1.053377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.045608"
                                 y3="0.416454"
                                 z3="0.878395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.921441"
                                 y3="-1.330848"
                                 z3="-0.874342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.712724"
                                 y3="0.429383"
                                 z3="-1.018574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.332987"
                                 y3="3.693942"
                                 z3="-0.551001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.849967"
                                 y3="-1.034783"
                                 z3="1.480455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.80634"
                                 y3="-0.108959"
                                 z3="0.287796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.632521"
                                 y3="0.733871"
                                 z3="1.340594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9818429 0.4081116 0.3240477</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= 7021 NPrTT= 34256 LenC2= 6484 LenP2D= 20959.</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= 174 RedAO= T EigKep= 1.83D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31.</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">-939.243892320106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.230283545319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013608774787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.489461556133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259178010814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.248157815336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.241303740797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.571458410138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323300594803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.602291468087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030833057949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603355646616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001064178529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603418671150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063024533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603424028871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005357721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603587720769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163691898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588296174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000575405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588253393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588333361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588338362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588339126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588339235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.603588339215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-939.603588339</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">9.357333024664e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.102871283701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.280409658356e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699345.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111820 IEndB=      111820 NGot=   939524096 MDV=   823504352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504352 LenY=   823473635</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=  15225 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523608 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=118596623.</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= 15225 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 6.82D-15 1.04D-09 XBig12= 1.66D+02 5.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 6.82D-15 1.04D-09 XBig12= 4.07D+01 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 6.82D-15 1.04D-09 XBig12= 7.16D-02 2.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 6.82D-15 1.04D-09 XBig12= 1.69D-05 3.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.82D-15 1.04D-09 XBig12= 8.02D-10 2.46D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.82D-15 1.04D-09 XBig12= 6.13D-14 3.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 422 with 96 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 131.45 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">166.329 4.494 122.087 3.426 -1.266 105.943</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">240.053 3.150 188.354 17.260 -2.038 210.076</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">PT1467.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T16:54:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-88.05928 -18.81022 -18.76642 -10.03626 -9.93076 -9.92324 -9.90861 -9.90608 -9.89890 -9.89681 -9.89664 -9.89293 -9.88174 -7.66016 -5.68346 -5.67895 -5.66920 -1.01569 -0.93475 -0.77268 -0.72090 -0.69661 -0.68853 -0.64281 -0.60121 -0.57312 -0.54640 -0.52847 -0.51129 -0.49746 -0.45428 -0.42355 -0.41267 -0.40949 -0.40223 -0.39394 -0.39002 -0.36897 -0.36166 -0.35158 -0.34292 -0.33850 -0.33326 -0.32045 -0.31182 -0.30726 -0.29669 -0.28586 -0.28536 -0.27887 -0.27271 -0.26656 -0.25202 -0.23115 -0.17709</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.05201 0.00920 0.02846 0.03919 0.08885 0.09538 0.10250 0.10480 0.11603 0.11997 0.12556 0.12919 0.14169 0.14517 0.15203 0.16759 0.16816 0.17174 0.17885 0.18095 0.18242 0.19096 0.19374 0.19830 0.20614 0.21009 0.21455 0.22049 0.22277 0.24398 0.25271 0.26488 0.27489 0.28259 0.29307 0.29688 0.29849 0.30208 0.32412 0.32521 0.33289 0.34543 0.35711 0.36201 0.37075 0.38173 0.39750 0.41017 0.41912 0.42213 0.44288 0.45174 0.47681 0.47814 0.48815 0.49273 0.50210 0.50998 0.53423 0.57849 0.59921 0.60845 0.63502 0.67771 0.69238 0.71607 0.74305 0.74969 0.81059 0.82474 0.84217 0.85098 0.86726 0.88771 0.90334 0.94224 0.95119 0.96345 0.97656 0.98709 1.01335 1.04659 1.05266 1.06178 1.07750 1.08942 1.10032 1.11071 1.11132 1.14321 1.17463 1.18404 1.20429 1.20550 1.21141 1.23876 1.35794 1.38006 1.41807 1.43122 1.62111 1.73640 5.17169 5.20963 5.32251 7.47732 22.39287 22.50598 22.52459 22.58460 22.60908 22.62060 22.65613 22.66373 22.67585 22.68446 41.46046 41.54810 191.72137</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.149338 -0.410134 -0.249830 -0.522619 -0.071841 -0.360416 -0.442823 -0.396819 -0.388614 0.154764 -0.630019 -0.337447 -0.674581 0.273076 0.262677 0.219333 0.208004 0.224063 0.213855 0.196013 0.206653 0.196341 0.208123 0.239236 0.292182 0.209416 0.214291 0.375279 0.208395 0.219188 0.214917</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.149338 -0.034856 -0.249830 -0.249543 0.190836 0.066921 -0.004906 0.005847 0.015850 0.154764 -0.098601 0.086260 -0.032081</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.14191264e-01 8.93201867e-03 3.16861450e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66329201e+02 4.49395072e+00 1.22087435e+02 3.42606024e+00 -1.26632737e+00 1.05942916e+02</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">-19.7037 -10.7833 -0.0015 -0.0011 -0.0011 15.2173 28.1419 48.6297 59.9004</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">26.1226 48.5259 59.7051 77.4366 96.2532 132.3024 138.6827 158.4311 211.0118 222.0873 238.4632 246.0466 293.8766 325.1390 352.3006 377.8281 433.3755 461.7931 489.2351 590.6776 608.4386 688.8613 698.7131 724.5412 756.9516 786.0146 838.7204 845.9313 863.4047 885.0139 899.9155 915.3880 940.7380 990.1527 1033.6151 1045.4957 1053.6365 1056.7915 1066.1810 1095.1596 1099.6690 1108.7813 1128.0172 1194.0105 1209.6051 1218.3408 1222.0535 1248.8629 1254.9171 1268.5114 1275.4112 1286.5381 1306.7221 1321.9608 1328.2420 1337.1035 1337.6490 1344.2744 1365.9481 1388.7239 1461.7571 1463.0555 1465.0548 1468.3993 1475.0738 1476.3635 1477.4409 1488.3377 1650.7495 2972.2937 2974.8976 2975.8986 2980.2780 2981.2710 2986.9940 3008.7249 3018.2162 3031.0163 3035.0284 3035.3613 3040.5355 3053.3666 3059.5587 3072.7566 3077.0899 3094.4552 3507.0084</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.9014 3.9445 5.0009 1.8089 3.1447 3.0780 7.7805 3.2156 4.5550 1.1308 3.3199 2.9762 2.4933 2.4918 4.1251 6.0365 2.8376 3.6901 2.0332 1.5466 2.7556 3.9607 4.0806 3.6226 1.0771 1.9220 1.9422 2.2727 1.1709 1.5887 1.9656 2.7045 2.4639 2.8499 2.0393 2.1833 1.3337 1.5634 1.6550 1.6834 2.2004 2.1858 2.1479 1.3027 1.4429 1.4104 1.3572 1.2705 1.3777 1.2556 1.2614 1.1069 1.3959 1.3314 1.3483 1.4080 1.4211 1.4876 1.8253 1.2055 1.0873 1.0868 1.0857 1.0827 1.0926 1.0423 1.0519 1.0821 8.1911 1.0639 1.0621 1.0353 1.0632 1.0627 1.0601 1.0582 1.0836 1.0864 1.1006 1.0960 1.1003 1.1012 1.0999 1.1013 1.0996 1.1077 1.0638</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0016 0.0055 0.0105 0.0064 0.0172 0.0317 0.0882 0.0476 0.1195 0.0329 0.1112 0.1062 0.1269 0.1552 0.3017 0.5077 0.3140 0.4636 0.2867 0.3179 0.6010 1.1074 1.1737 1.1205 0.3636 0.6996 0.8050 0.9582 0.5143 0.7331 0.9379 1.3352 1.2847 1.6462 1.2837 1.4061 0.8724 1.0287 1.1084 1.1896 1.5677 1.5832 1.6103 1.0943 1.2439 1.2335 1.1942 1.1675 1.2783 1.1904 1.2089 1.0795 1.4043 1.3708 1.4015 1.4832 1.4981 1.5838 2.0066 1.3698 1.3688 1.3706 1.3730 1.3754 1.4006 1.3385 1.3528 1.4123 13.1508 5.5377 5.5382 5.4020 5.5638 5.5650 5.5726 5.6437 5.8159 5.8805 5.9733 5.9496 5.9930 6.0487 6.0663 6.1262 6.1344 6.2493 7.7088</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.5200 0.7317 2.3484 0.3520 0.2724 2.3120 0.3954 0.3442 0.2721 0.1098 2.1046 0.2684 0.2694 1.2907 6.0370 2.0054 0.5169 15.3045 6.5740 72.3316 42.8054 15.0577 57.6973 10.4724 8.4522 0.4177 9.3353 3.0105 0.1511 9.6865 14.0704 3.3573 6.5580 62.3316 70.5445 1.3324 21.0016 65.1725 51.8786 30.6084 10.8982 3.7347 15.1853 13.4992 1.4931 1.3432 2.0591 4.4312 1.7716 2.3768 2.0199 0.8133 17.6250 10.3221 3.9044 0.4879 0.4945 0.1179 41.9636 12.5171 5.3207 10.1974 2.5283 19.0107 5.1510 12.9220 3.0043 13.1139 192.2505 33.0191 39.2273 35.6611 36.2311 1.2177 17.4818 27.6937 0.8623 14.9500 4.6792 58.3630 45.5780 9.3495 74.4052 38.4710 48.9805 34.7280 21.5623</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000048375 -0.000145763 0.000061028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000201285 0.000249139 -0.000046504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000103141 0.000077997 -0.000064523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000094437 0.000023543 -0.000124259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000087911 -0.000049782 0.000257525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000033332 0.000036194 0.000002129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000019626 0.000079270 -0.000015808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000018991 -0.000014285 -0.000038865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000044847 0.000006346 -0.000057192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000030545 0.000005571 0.000018034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000068512 0.000029101 0.000051755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000000273 -0.000016560 0.000026441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000008999 0.000013870 -0.000025945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000023433 -0.000001593 -0.000019030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000003272 -0.000059917 0.000005293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000077291 -0.000001453 0.000004855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000101844 -0.000002131 0.000162758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000040196 0.000028302 -0.000020614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000076649 0.000011620 0.000028900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000003417 -0.000004135 -0.000006830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000072558 0.000006000 -0.000080144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000000382 -0.000005477 -0.000030829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000005181 -0.000025237 -0.000049209</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.459992"
                        y3="2.342785"
                        z3="-0.454435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.025329"
                        y3="1.569247"
                        z3="1.193708"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.003895"
                        y3="-1.049419"
                        z3="-0.175811"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.177369"
                        y3="-0.049915"
                        z3="-0.293992"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.422839"
                        y3="-2.465587"
                        z3="-0.620403"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.431328"
                        y3="-0.557162"
                        z3="0.494871"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.668097"
                        y3="-2.964045"
                        z3="0.155262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.843401"
                        y3="-1.968879"
                        z3="0.022332"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.788217"
                        y3="1.320728"
                        z3="0.230399"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.705732"
                        y3="0.03298"
                        z3="0.133502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.947134"
                        y3="0.683547"
                        z3="-0.50064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.983852"
                        y3="1.089835"
                        z3="0.572221"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.362714"
                        y3="-1.061289"
                        z3="0.867439"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.457429"
                        y3="0.060172"
                        z3="-1.358369"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.429457"
                        y3="-3.154971"
                        z3="-0.479458"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.646229"
                        y3="-2.45434"
                        z3="-1.706609"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.262757"
                        y3="0.159324"
                        z3="0.358842"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.188569"
                        y3="-0.583992"
                        z3="1.576205"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.411274"
                        y3="-3.084576"
                        z3="1.227876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.964179"
                        y3="-3.962893"
                        z3="-0.218166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.171106"
                        y3="-1.923143"
                        z3="-1.036372"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.712011"
                        y3="-2.317663"
                        z3="0.613192"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.978275"
                        y3="-0.882196"
                        z3="0.689073"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.180826"
                        y3="0.731603"
                        z3="0.806153"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.410295"
                        y3="-0.018585"
                        z3="-1.221305"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.635901"
                        y3="1.575903"
                        z3="-1.07742"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.211044"
                        y3="3.220828"
                        z3="-0.055123"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.334711"
                        y3="0.209342"
                        z3="1.142672"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.866478"
                        y3="1.565774"
                        z3="0.107514"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.549619"
                        y3="1.808161"
                        z3="1.292303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.17079999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9,11H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:10.3,12.1/rA:31SOO1CCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
