<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090519</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.1100"
                        y3="0.4328"
                        z3="-0.4249"/>
                  <atom elementType="O" id="a2" x3="5.0015" y3="0.9134" z3="0.5132"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8947"
                        y3="-0.4753"
                        z3="0.1260"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.1608"
                        y3="0.3394"
                        z3="-0.1476"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6364"
                        y3="0.3071"
                        z3="-0.2629"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.4476"
                        y3="-0.3890"
                        z3="0.2463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6233"
                        y3="-0.4974"
                        z3="0.0458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.7039"
                        y3="0.4434"
                        z3="0.0425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3494"
                        y3="-0.7864"
                        z3="0.0688"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.7592"
                        y3="-0.2879"
                        z3="-0.2072"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9348"
                        y3="-1.4157"
                        z3="-0.4368"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8519"
                        y3="-0.7361"
                        z3="1.1904"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.2058"
                        y3="0.5962"
                        z3="-1.2133"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.1048"
                        y3="1.2865"
                        z3="0.4036"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6788"
                        y3="0.5475"
                        z3="-1.3328"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.6182"
                        y3="1.2571"
                        z3="0.2861"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.3895"
                        y3="-0.6836"
                        z3="1.3010"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.5340"
                        y3="-1.3133"
                        z3="-0.3370"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6707"
                        y3="-0.7225"
                        z3="1.1164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6081"
                        y3="-1.4428"
                        z3="-0.5067"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.8160"
                        y3="0.7289"
                        z3="-1.0082"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.6690"
                        y3="1.3567"
                        z3="0.6448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.5903"
                        y3="-0.1265"
                        z3="0.3381"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2326"
                        y3="-0.9705"
                        z3="1.1419"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1776"
                        y3="-1.7226"
                        z3="-0.4712"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.9132"
                        y3="-0.0972"
                        z3="-1.2749"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.4892"
                        y3="-1.0363"
                        z3="0.1179"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.9131"
                        y3="1.1865"
                        z3="0.3138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 18 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12950.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=000090519.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000090519</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 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="28">31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="28">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="28">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 9 10 28 4 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 10 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8158 1.8073 1.4216 0.9723 1.5302 1.5319 1.0967 1.0967 1.5302 1.0971 1.0972 1.5262 1.0974 1.0974 1.5208 1.0966 1.0964 1.095 1.0951 1.0946 1.0946 1.0945 1.5206 1.095 1.0943 1.0955 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 10 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 1 1 1 10 10 24 2 2 2 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">98.3424 107.0521 111.2421 109.5437 109.4159 109.7375 109.6203 107.1921 113.3483 109.4041 109.1173 109.0847 108.934 106.7391 110.94 109.1265 109.1938 110.1549 109.9652 107.3823 113.5559 109.3234 109.3064 108.645 108.9687 106.8212 110.6902 108.863 108.8342 109.9887 109.9716 108.4451 110.856 110.8932 110.3553 108.2907 108.1881 108.1604 111.412 107.937 109.5518 109.3831 109.6603 108.8441 110.0649 108.8355 108.2721 111.3651 109.8882 108.3409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 9 9 7 7 7 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 7 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 19 20 10 24 25 9 26 27 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 2 26 27 2 26 27 2 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-179.9997 58.9913 -59.0303 179.9982 -59.8936 58.4805 179.3814 -58.316 59.2493 -179.0232 58.9967 -57.4443 59.479 -62.5011 -178.9421 -57.7583 -179.7384 63.8206 178.5533 -59.9004 57.1993 -60.062 61.4843 178.584 57.408 178.9543 -63.946 177.0584 55.5609 -61.0401 -60.7835 177.719 61.1179 55.3768 -66.1206 177.2783 179.7325 -59.9277 59.4398 58.7912 179.1309 -61.5016 -59.3678 60.972 -179.6605 60.0685 -60.257 179.911 -178.0559 61.6186 -58.2134 -62.0205 177.654 57.8221 59.7903 -61.0043 178.94 -59.461 179.7443 59.6887 -178.7552 60.4502 -59.6054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 24134 LenC2= 4417 LenP2D= 14232.</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= 144 RedAO= T EigKep= 2.46D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 150</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="78">0.00158 0.00227 0.00297 0.00340 0.00367 0.00370 0.00409 0.00491 0.00521 0.03470 0.03510 0.03544 0.03576 0.04814 0.04818 0.04850 0.04871 0.05009 0.05043 0.05514 0.05545 0.05611 0.05637 0.05726 0.06168 0.08313 0.08370 0.08432 0.08450 0.11001 0.11133 0.11468 0.12208 0.12268 0.12287 0.12296 0.13628 0.13646 0.13959 0.15987 0.16005 0.16015 0.16906 0.19421 0.21459 0.21909 0.21929 0.22042 0.22096 0.22964 0.23338 0.25243 0.26174 0.29310 0.29401 0.29594 0.30044 0.30898 0.31144 0.33965 0.33978 0.33993 0.34007 0.34033 0.34058 0.34064 0.34087 0.34208 0.34232 0.34244 0.34267 0.34291 0.34296 0.34390 0.34597 0.36428 0.44199 0.52930</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.28534776D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00235959 0.00000476 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000253 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.58733 3.58535 2.77933 1.87020 2.92103 2.92433 2.09819 2.09774 2.92093 2.09775 2.09784 2.90658 2.09463 2.09458 2.91785 2.09626 2.09653 2.08859 2.09005 2.09099 2.09097 2.08934 2.88106 2.08415 2.08824 2.09808 2.10342 1.71791 1.91607 1.96925 1.90673 1.90704 1.91146 1.90918 1.85679 1.97677 1.90806 1.90796 1.90655 1.90621 1.85428 1.96166 1.91170 1.90959 1.90942 1.90740 1.86137 1.97143 1.90524 1.90578 1.91184 1.91146 1.85441 1.91329 1.88887 1.88978 1.93254 1.93683 1.90138 1.93713 1.93725 1.94648 1.87765 1.88137 1.88117 1.93309 1.90464 1.87854 1.92464 1.91189 1.91037 1.86863 1.94593 1.92849 1.91595 1.90380 1.90056 -3.13895 1.03480 -1.02373 2.64857 -1.51266 0.55897 -2.96243 -0.86658 1.24956 -3.12853 1.02434 -0.99873 1.02412 -1.10619 -3.12926 -1.00069 -3.13100 1.12911 -3.12313 -0.99680 1.03777 -0.99526 1.13107 -3.11754 1.03342 -3.12343 -1.08886 -3.13994 1.01182 -1.00862 -1.00878 -3.14021 1.12254 1.01247 -1.11896 -3.13939 -3.11127 -1.02849 1.08533 1.04428 3.12707 -1.04230 -0.98774 1.09504 -3.07433 1.04052 -1.04670 3.13859 -3.11494 1.08103 -1.01687 -1.08761 3.10835 1.01046 1.15089 -0.96402 -3.04516 -0.95925 -3.07416 1.12789 -3.06280 1.10548 -0.97566</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00009 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 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 0.00000 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 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00011 0.00002 0.00005 0.00008 -0.00007 -0.00020 0.00002 0.00007 0.00001 0.00001 -0.00001 -0.00007 0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00011 0.00002 -0.00004 -0.00067 0.00012 0.00013 -0.00005 0.00001 -0.00006 0.00002 -0.00006 -0.00013 0.00007 0.00003 0.00003 0.00003 -0.00002 -0.00008 0.00007 0.00018 -0.00001 -0.00015 -0.00001 -0.00008 -0.00002 -0.00001 0.00008 0.00004 0.00000 0.00015 -0.00028 -0.00014 0.00007 0.00013 0.00006 -0.00008 -0.00001 0.00008 -0.00002 0.00002 0.00001 0.00008 0.00007 -0.00020 0.00005 -0.00005 0.00004 0.00049 0.00008 -0.00004 -0.00017 -0.00029 -0.00009 0.00000 0.00000 0.00016 0.00083 0.00098 0.00096 0.00271 0.00286 0.00278 -0.00125 -0.00124 -0.00127 -0.00122 -0.00122 -0.00125 -0.00113 -0.00112 -0.00115 -0.00083 -0.00085 -0.00072 -0.00085 -0.00087 -0.00074 -0.00095 -0.00097 -0.00083 0.00020 0.00017 0.00020 0.00023 0.00020 0.00022 0.00023 0.00020 0.00022 -0.00159 -0.00180 -0.00159 -0.00162 -0.00183 -0.00162 -0.00152 -0.00172 -0.00152 -0.00027 -0.00018 -0.00025 -0.00029 -0.00021 -0.00027 -0.00023 -0.00014 -0.00021 0.00191 0.00160 0.00199 0.00174 0.00144 0.00182 0.00168 0.00138 0.00176</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00037 0.00028 -0.00010 -0.00007 0.00003 0.00006 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00011 -0.00002 -0.00006 -0.00005 0.00004 0.00002 -0.00022 0.00001 0.00000 -0.00005 0.00009 0.00000 -0.00005 0.00013 -0.00005 0.00002 -0.00002 -0.00007 -0.00002 0.00013 -0.00014 0.00005 -0.00003 0.00007 -0.00008 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00009 -0.00031 -0.00015 0.00016 0.00009 0.00011 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00013 -0.00025 0.00008 -0.00012 0.00003 0.00014 -0.00018 -0.00009 0.00003 -0.00001 0.00023 0.00003 0.00203 0.00197 0.00210 0.00087 0.00064 0.00071 0.00188 0.00170 0.00170 0.00005 0.00003 0.00006 -0.00007 -0.00010 -0.00006 0.00001 -0.00001 0.00002 -0.00021 -0.00027 -0.00041 -0.00014 -0.00019 -0.00034 -0.00015 -0.00020 -0.00035 0.00038 0.00037 0.00038 0.00039 0.00037 0.00038 0.00031 0.00030 0.00031 -0.00082 -0.00105 -0.00074 -0.00071 -0.00094 -0.00063 -0.00063 -0.00086 -0.00055 -0.00007 -0.00005 -0.00008 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00004 0.00019 0.00002 0.00027 0.00049 0.00033 0.00015 0.00038 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00047 0.00030 -0.00004 0.00002 -0.00004 -0.00013 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00010 0.00004 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00014 -0.00002 0.00005 -0.00003 0.00000 -0.00065 -0.00010 0.00013 -0.00005 -0.00004 0.00003 0.00002 -0.00011 0.00000 0.00002 0.00006 0.00000 -0.00004 -0.00004 0.00005 -0.00006 0.00023 -0.00005 -0.00008 -0.00009 -0.00005 -0.00002 -0.00003 0.00007 0.00004 -0.00001 0.00024 -0.00059 -0.00030 0.00023 0.00022 0.00017 -0.00010 0.00001 0.00011 -0.00004 0.00000 0.00000 0.00021 -0.00018 -0.00012 -0.00007 -0.00001 0.00018 0.00031 -0.00001 0.00000 -0.00018 -0.00006 -0.00006 0.00203 0.00197 0.00226 0.00170 0.00162 0.00167 0.00459 0.00457 0.00448 -0.00120 -0.00122 -0.00121 -0.00129 -0.00132 -0.00131 -0.00111 -0.00113 -0.00113 -0.00105 -0.00112 -0.00113 -0.00099 -0.00106 -0.00108 -0.00109 -0.00117 -0.00118 0.00058 0.00054 0.00057 0.00061 0.00057 0.00060 0.00054 0.00050 0.00053 -0.00241 -0.00285 -0.00234 -0.00233 -0.00277 -0.00225 -0.00214 -0.00258 -0.00207 -0.00034 -0.00024 -0.00032 -0.00034 -0.00024 -0.00033 -0.00029 -0.00019 -0.00028 0.00187 0.00179 0.00201 0.00201 0.00193 0.00215 0.00184 0.00176 0.00198</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.58780 3.58565 2.77929 1.87022 2.92098 2.92419 2.09822 2.09777 2.92095 2.09776 2.09784 2.90648 2.09466 2.09457 2.91780 2.09626 2.09653 2.08857 2.09004 2.09100 2.09097 2.08933 2.88092 2.08413 2.08829 2.09805 2.10342 1.71726 1.91597 1.96938 1.90669 1.90699 1.91149 1.90920 1.85668 1.97677 1.90808 1.90802 1.90656 1.90616 1.85424 1.96170 1.91163 1.90982 1.90937 1.90731 1.86128 1.97138 1.90523 1.90575 1.91191 1.91149 1.85440 1.91353 1.88827 1.88948 1.93278 1.93706 1.90155 1.93703 1.93726 1.94659 1.87761 1.88137 1.88117 1.93330 1.90446 1.87842 1.92457 1.91188 1.91055 1.86894 1.94592 1.92848 1.91577 1.90374 1.90050 -3.13693 1.03677 -1.02148 2.65027 -1.51104 0.56064 -2.95783 -0.86202 1.25405 -3.12973 1.02312 -0.99994 1.02283 -1.10751 -3.13057 -1.00180 -3.13214 1.12798 -3.12418 -0.99792 1.03664 -0.99625 1.13001 -3.11862 1.03232 -3.12460 -1.09004 -3.13935 1.01236 -1.00804 -1.00817 -3.13964 1.12315 1.01301 -1.11846 -3.13886 -3.11368 -1.03134 1.08299 1.04196 3.12430 -1.04456 -0.98988 1.09246 -3.07639 1.04018 -1.04694 3.13827 -3.11528 1.08078 -1.01720 -1.08790 3.10817 1.01018 1.15276 -0.96223 -3.04315 -0.95724 -3.07223 1.13004 -3.06096 1.10724 -0.97368</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">0.000136 0.000019 0.009936 0.002360</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">-3.634538e-07</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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 9 10 28 4 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 10 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8983 1.8973 1.4708 0.9897 1.5457 1.5475 1.1103 1.1101 1.5457 1.1101 1.1101 1.5381 1.1084 1.1084 1.5441 1.1093 1.1094 1.1052 1.106 1.1065 1.1065 1.1056 1.5246 1.1029 1.105 1.1103 1.1131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 10 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 1 5 5 19 6 6 6 21 21 22 1 1 1 10 10 24 2 2 2 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">98.4291 109.7826 112.8297 109.2476 109.2651 109.5184 109.3882 106.3861 113.2605 109.324 109.3182 109.2375 109.2177 106.2425 112.3948 109.5321 109.4114 109.4015 109.2857 106.6488 112.9547 109.1625 109.1929 109.5405 109.5184 106.2497 109.6235 108.2241 108.2761 110.7267 110.9724 108.9409 110.9892 110.9961 111.5251 107.5813 107.7945 107.7829 110.7579 109.1277 107.6325 110.2737 109.5432 109.4559 107.0646 111.4937 110.4941 109.7759 109.0798 108.8939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 9 9 7 7 7 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 7 7 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">5 19 20 10 24 25 9 26 27 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 2 26 27 2 26 27 2 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-179.8488 59.2895 -58.6556 151.7521 -86.6692 32.0266 -169.7345 -49.6515 71.5947 -179.2516 58.6903 -57.2231 58.6779 -63.3801 -179.2936 -57.3351 -179.3932 64.6934 -178.9424 -57.1124 59.4599 -57.0244 64.8055 -178.6222 59.2106 -178.9595 -62.3872 -179.9052 57.9728 -57.7894 -57.7988 -179.9209 64.3169 58.0103 -64.1118 -179.874 -178.2627 -58.928 62.1846 59.8331 179.1677 -59.7196 -56.5933 62.7413 -176.146 59.6173 -59.9715 179.8279 -178.473 61.9382 -58.2624 -62.3156 178.0955 57.8949 65.9413 -55.2342 -174.4747 -54.9608 -176.1363 64.6232 -175.4853 63.3391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-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="2.1100"
                                 y3="0.4328"
                                 z3="-0.4249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="5.0015" y3="0.9134" z3="0.5132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.8947"
                                 y3="-0.4753"
                                 z3="0.1260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.1608"
                                 y3="0.3394"
                                 z3="-0.1476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6364"
                                 y3="0.3071"
                                 z3="-0.2629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.4476"
                                 y3="-0.3890"
                                 z3="0.2463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6233"
                                 y3="-0.4974"
                                 z3="0.0458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.7039"
                                 y3="0.4434"
                                 z3="0.0425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3494"
                                 y3="-0.7864"
                                 z3="0.0688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.7592"
                                 y3="-0.2879"
                                 z3="-0.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.9348"
                                 y3="-1.4157"
                                 z3="-0.4368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.8519"
                                 y3="-0.7361"
                                 z3="1.1904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.2058"
                                 y3="0.5962"
                                 z3="-1.2133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.1048"
                                 y3="1.2865"
                                 z3="0.4036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.6788"
                                 y3="0.5475"
                                 z3="-1.3328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.6182"
                                 y3="1.2571"
                                 z3="0.2861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.3895"
                                 y3="-0.6836"
                                 z3="1.3010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.5340"
                                 y3="-1.3133"
                                 z3="-0.3370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.6707"
                                 y3="-0.7225"
                                 z3="1.1164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6081"
                                 y3="-1.4428"
                                 z3="-0.5067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.8160"
                                 y3="0.7289"
                                 z3="-1.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.6690"
                                 y3="1.3567"
                                 z3="0.6448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.5903"
                                 y3="-0.1265"
                                 z3="0.3381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2326"
                                 y3="-0.9705"
                                 z3="1.1419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1776"
                                 y3="-1.7226"
                                 z3="-0.4712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.9132"
                                 y3="-0.0972"
                                 z3="-1.2749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.4892"
                                 y3="-1.0363"
                                 z3="0.1179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.9131"
                                 y3="1.1865"
                                 z3="0.3138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">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   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5352</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.4748 -72.4693 -72.9595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0472 -3.7254 -0.5284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8264 -6.1681 -6.6583 -5.0472 -3.7254 -0.5284</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">146.6623 -5.1289 9.6588 -4.8143 -7.9651 -17.2999 -15.1873 -3.0543 1.5937 -5.3030</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4470.1191 -256.5848 -160.9628 121.2482 -75.2284 7.1464 13.3877 26.2110 2.7521 -944.2033 -968.1607 -69.4798 -13.3540 3.8623 -5.2738</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>
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                                 id="a1"
                                 x3="2.168785"
                                 y3="0.604237"
                                 z3="-0.00894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.31449"
                                 y3="0.857577"
                                 z3="0.192535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="0.177669">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.636338"
                                 y3="0.356552"
                                 z3="-0.031744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.516115"
                                 y3="-0.431558"
                                 z3="0.129591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.628663"
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                              <property dictRef="g:atomicType">
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                                 y3="-0.707719"
                                 z3="0.354083">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.963575"
                                 y3="-0.845349"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.216317"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.883519"
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                                 x3="-5.803538"
                                 y3="0.764744"
                                 z3="-1.190946">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-5.834709"
                                 y3="1.28422"
                                 z3="0.517121">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
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                                 y3="-0.194821"
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                                 x3="3.669862"
                                 y3="-0.74867"
                                 z3="1.4415">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.098962"
                                 y3="-1.681688"
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                                 y3="-1.223507"
                                 z3="-0.232715">
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                              </property>
                           </atom>
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                                 id="a28"
                                 x3="6.062904"
                                 y3="1.191887"
                                 z3="-0.362042">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.162314 0.000000 4.243229 7.367953 0.000000 5.387054 8.545760 1.545741 0.000000 2.816129 5.976092 1.547486 2.576858 0.000000 6.766088 9.914969 2.581772 1.545690 3.962299 0.000000 1.898333 4.873732 2.563999 3.946359 1.538097 5.145762 0.000000 7.960100 11.116591 3.960380 2.575822 5.152629 1.544059 6.486726 0.000000 1.897286 2.409052 5.433918 6.803388 4.279200 8.014427 2.873895 9.357202 0.000000 2.823909 1.470760 6.744582 8.039169 5.484431 9.316251 4.201343 10.605392 1.524592 0.000000 4.561388 7.599328 1.110312 2.180284 2.185323 2.815857 2.787427 4.252430 5.518517 6.780888 0.000000 4.547813 7.544624 1.110074 2.180334 2.183461 2.805512 2.802545 4.246700 5.523664 6.951867 1.777772 0.000000 5.478222 8.608616 2.181105 1.110084 2.810050 2.179938 4.233835 2.801809 6.997639 8.091360 2.531088 3.096156 0.000000 5.455211 8.548422 2.181065 1.110131 2.798413 2.179717 4.237166 2.803179 6.993687 8.225409 3.096189 2.540087 1.775966 0.000000 2.980356 6.061204 2.184099 2.800725 1.108430 4.250705 2.174174 5.266337 4.583902 5.562547 2.548608 3.098965 2.576837 3.108842 0.000000 2.948243 5.979483 2.182520 2.817296 1.108405 4.253194 2.172659 5.278670 4.568236 5.751753 3.099198 2.528427 3.155355 2.582323 1.777969 0.000000 6.954859 10.040120 2.808559 2.178380 4.246045 1.109295 5.264454 2.181841 8.070609 9.462143 3.141701 2.575021 3.093724 2.532645 4.780781 4.433084 0.000000 6.972516 10.090910 2.807659 2.178880 4.253457 1.109436 5.260849 2.181662 8.073033 9.345117 2.585153 3.123069 2.534841 3.093988 4.453644 4.789545 1.774863 0.000000 2.477401 5.101713 2.816641 4.263344 2.188734 5.291336 1.105236 6.697150 2.995490 4.485615 3.128061 2.600278 4.793739 4.463831 3.098567 2.537914 5.175272 5.460923 0.000000 2.478662 5.158921 2.846557 4.273956 2.192430 5.320474 1.106009 6.713596 2.990267 4.202040 2.617244 3.196864 4.445543 4.805453 2.524025 3.099567 5.513790 5.202010 1.799547 0.000000 8.061069 11.204159 4.282037 2.841416 5.311339 2.198275 6.701439 1.106504 9.535861 10.682575 4.471557 4.810386 2.614180 3.164012 5.190872 5.505708 3.108385 2.549113 7.080097 6.857798 0.000000 8.049536 11.162079 4.284972 2.844281 5.308944 2.198354 6.707222 1.106493 9.536885 10.789129 4.818213 4.473445 3.165989 2.618828 5.479855 5.200914 2.547003 3.108288 6.863254 7.101032 1.785587 0.000000 8.909626 12.066635 4.779924 3.539333 6.093757 2.204378 7.341882 1.105632 10.213729 11.499427 4.941981 4.933873 3.817853 3.820172 6.259227 6.266169 2.530895 2.528310 7.475014 7.499665 1.787320 1.787180 0.000000 2.487441 2.616246 5.752836 7.139451 4.683516 8.296498 3.289483 9.658299 1.102885 2.169331 5.949051 5.638705 7.479634 7.228254 5.187109 4.804207 8.212391 8.433249 3.042861 3.600571 9.948140 9.763400 10.486611 0.000000 2.467993 3.374940 5.183101 6.636662 4.255411 7.717956 2.753839 9.128355 1.105050 2.161637 5.060301 5.271687 6.838083 6.990436 4.571490 4.779038 7.774436 7.636476 2.869401 2.486117 9.310138 9.426854 9.915972 1.802601 0.000000 2.957001 2.142990 6.725180 7.942197 5.451025 9.239757 4.303467 10.476616 2.168518 1.110257 6.668660 7.099200 7.847352 8.205800 5.315630 5.831857 9.510616 9.202666 4.828699 4.145178 10.442609 10.720149 11.385740 3.086755 2.520334 0.000000 3.811479 2.132698 7.491338 8.863506 6.345442 10.059830 4.953656 11.409880 2.161660 1.113082 7.437266 7.618449 8.962004 9.104745 6.486939 6.672436 10.150296 10.021465 5.100655 4.823093 11.522838 11.638790 12.256659 2.529757 2.462069 1.808859 0.000000 3.954007 0.989668 8.184184 9.315674 6.759195 10.714145 5.715680 11.878797 3.277054 2.031712 8.383782 8.430338 9.296035 9.325252 6.727826 6.774870 10.896405 10.871062 6.028455 5.933648 11.903024 11.930408 12.848503 3.570038 4.144855 2.363034 2.482147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.1166889 0.2353959 0.2305972</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= 137 137 137 137 138 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 24134 LenC2= 4387 LenP2D= 14045.</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= 144 RedAO= T EigKep= 2.67D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 138 138 138 138 138 MxSgAt= 28 MxSgA2= 28.</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">-787.993625464715</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.072991653169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079366188455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.287232903788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214241250619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.288928346587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001695442799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294249471548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005321124961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294335127171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085655623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294340303650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005176479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294452885370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112581720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294452954937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294452948427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294452982433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294452982752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294452982785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.294452982778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-788.294452983</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.858628622101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.061776155333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.841106216497e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.83708939e-01 -9.06837526e-01 -1.58914856e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 8 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">0.000790919 0.036261799 -0.017618622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009193792 0.021106348 0.019610229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685116 0.005752502 -0.002466182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002597700 -0.003063925 0.001947374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000482738 -0.005005146 0.002178763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002393622 -0.001314890 0.000547339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012453243 -0.006983172 0.001993130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002817506 0.000503926 -0.000556944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017453632 -0.009285401 0.008891623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002462615 -0.014126208 -0.008596360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218805 -0.007400743 -0.003394032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163999 -0.002646229 0.007678763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096748 0.002761656 -0.007687891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494033 0.007394365 0.003394389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981871 0.002272129 -0.006373523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001129065 0.006027849 0.002640858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001726233 -0.003492624 0.007453322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000463349 -0.007755435 -0.003323911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384461 -0.002302725 0.007457229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385353 -0.007595017 -0.002930237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001841344 0.002995985 -0.006846783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752338 0.006777046 0.003342822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007266236 -0.002012928 0.001357267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001590403 -0.003460056 0.006993868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634238 -0.007008087 -0.003362760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002564772 -0.004089189 -0.012929349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003588389 -0.014600489 0.000051915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013827538 0.010288661 0.000547702</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036261799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007904157</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305736896598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771471673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034575075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771657671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305867888890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096231219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305867877944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305868000766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305868045984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305868047110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305868047227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305868047227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-788.305868047</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.850985753575e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.036564025823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.719993098144e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-88.058156 -18.757675 -9.949952 -9.918035 -9.913427 -9.892092 -9.889280 -9.887210 -9.885604 -9.878100 -7.658743 -5.682233 -5.677777 -5.667265 -0.923991 -0.734201 -0.715154 -0.690581 -0.650468 -0.605949 -0.559330 -0.524414 -0.514428 -0.508845 -0.464042 -0.425946 -0.413300 -0.397966 -0.379326 -0.369293 -0.361212 -0.358285 -0.349705 -0.337172 -0.316692 -0.311433 -0.300160 -0.282898 -0.281025 -0.278896 -0.272738 -0.266435 -0.256525 -0.216649 -0.171849 0.014119 0.025372 0.053729 0.088749 0.092557 0.094598 0.103186 0.112728 0.133356 0.138212 0.146799 0.149435 0.152950 0.162950 0.165867 0.175608 0.181107 0.183892 0.187408 0.193072 0.194232 0.202256 0.210967 0.218838 0.228872 0.246053 0.248504 0.256675 0.272338 0.279737 0.294695 0.302741 0.308523 0.312273 0.319879 0.325852 0.337336 0.347648 0.349450 0.360600 0.378450 0.403077 0.425056 0.441950 0.459779 0.485562 0.491685 0.492978 0.515299 0.529261 0.571851 0.629461 0.641393 0.651196 0.714510 0.763446 0.796218 0.819328 0.853338 0.867434 0.894896 0.923530 0.928883 0.957845 0.973759 0.996632 0.998606 0.999649 1.008356 1.042943 1.076514 1.085115 1.085712 1.102850 1.123277 1.143209 1.152443 1.163714 1.172471 1.187771 1.226155 1.273632 1.351462 1.495348 1.619192 5.170145 5.174772 5.303226 7.397764 22.471847 22.498773 22.566676 22.607263 22.617267 22.647424 22.671948 22.683346 41.468098 191.635436</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT846.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-30T15:00:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O 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="28">0.252535 -0.430559 -0.369556 -0.353369 -0.345366 -0.367430 -0.730113 -0.698882 -0.643786 -0.316655 0.193960 0.192672 0.193362 0.190589 0.214360 0.217086 0.197713 0.198925 0.255623 0.249408 0.211645 0.212097 0.217366 0.264224 0.241542 0.204817 0.198610 0.349182</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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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                           <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>
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                           <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>
                        </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="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">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   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">0.74106 1.22733 0.97788 1.00875 1.07198 0.88604 1.78766 1.79543 1.81152 0.21280 0.21201 0.20940 0.55896 0.65356 0.86101 0.31620 0.55138 0.93748 1.13238 0.85949 0.94639 0.91816 1.15005 1.08519 1.19483 0.36650 0.33938 0.45761 1.17431 0.81423 0.72467 0.61699 0.85535 0.88103 0.91331 0.04767 0.14456 0.18278 1.17432 0.81424 0.72526 0.61163 0.85644 0.88068 0.91254 0.03835 0.14204 0.19156 1.17429 0.81424 0.72289 0.61706 0.84449 0.88651 0.92611 0.02901 0.14162 0.17828 1.17431 0.81428 0.72461 0.60689 0.85275 0.88261 0.91345 0.04845 0.14644 0.19074 1.17436 0.81419 0.71643 0.78297 0.81714 0.87204 0.93778 0.10393 0.17761 0.29923 1.17426 0.81436 0.72497 0.68444 0.88414 0.90017 0.91453 0.16873 0.19973 0.22922 1.17434 0.81422 0.72054 0.75427 0.84254 0.86508 0.93503 0.07896 0.17057 0.24329 1.17443 0.81429 0.74483 0.60006 0.88389 0.77754 0.91395 0.11747 0.08915 0.16821 0.51323 0.30130 0.51320 0.29917 0.51325 0.29872 0.51316 0.29793 0.51193 0.27905 0.51138 0.27652 0.51405 0.29137 0.51407 0.29224 0.51158 0.24013 0.51167 0.24588 0.51085 0.27917 0.51083 0.27856 0.51135 0.27334 0.50853 0.22107 0.50865 0.26190 0.51219 0.28231 0.51414 0.29040 0.49004 0.16249</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O 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="28">0.179536 -0.449998 -0.354906 -0.347060 -0.334497 -0.354538 -0.695671 -0.694553 -0.598844 -0.283823 0.185467 0.187636 0.188033 0.188907 0.209021 0.212101 0.194580 0.193691 0.248294 0.242451 0.209982 0.210611 0.215313 0.270394 0.229450 0.205496 0.195458 0.347465</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.25816938e-01 -9.48679499e-01 -4.88878072e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3198 -2.4113 -1.2426</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7314</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2214 -4.3801 -3.8413 -6.0926 -8.5334 -1.5957</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.0252 -10.2859 -5.7843 -4.8175 -14.4711 -51.7323 -10.8147 -4.5130 -4.3360 -10.4118</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5035.3594 -268.6310 -145.7148 63.3850 -312.9214 -5.1846 12.8105 -7.1525 4.6714 -979.6802 -988.6101 -69.2037 -46.6707 -15.0575 -7.7883</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.832E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.158E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.1123951,-3.2565167,-2.8558785,-4.5296665,-6.3444072,-1.1863444</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H18O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1258169 -0.9486795 -0.4888781</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.16878503"
                        y3="0.60423678"
                        z3="-0.00893963">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043055 0.000112260 -0.000014964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016182 -0.000017881 -0.000006026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022379 0.000035628 -0.000037465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012772 -0.000015705 -0.000000885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009673 -0.000044870 0.000034901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018281 0.000002683 -0.000004587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000162099 -0.000083000 -0.000004390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004406 -0.000018404 0.000002839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000059227 -0.000090480 -0.000021056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015417 0.000012937 0.000057163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008445 -0.000009476 0.000013963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002953 0.000003971 0.000004014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000897 -0.000003289 0.000002582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007153 -0.000005340 -0.000010308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001691 0.000001507 -0.000007820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010451 -0.000002067 -0.000018107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003649 0.000011397 -0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004224 -0.000001715 0.000016094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000049976 0.000051712 0.000007058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000023611 0.000007833 0.000018821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004935 -0.000012003 -0.000001215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003052 -0.000001468 -0.000013903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005635 0.000005576 -0.000003685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006003 0.000049150 -0.000005455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007751 0.000009093 0.000001192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002854 -0.000000779 0.000015229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000014277 -0.000002584 -0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009246 0.000005312 -0.000022066</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.31448964"
                        y3="0.85757666"
                        z3="0.19253526"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.9349328"
                        y3="-0.45862393"
                        z3="0.17766869"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.21240763"
                        y3="0.36800874"
                        z3="-0.09445595"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63633798"
                        y3="0.35655192"
                        z3="-0.03174355"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.51611509"
                        y3="-0.43155766"
                        z3="0.12959117"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6286633"
                        y3="-0.48246923"
                        z3="0.21636732"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.7875073"
                        y3="0.40000927"
                        z3="-0.14640696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.49040576"
                        y3="-0.70771897"
                        z3="0.35408347"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.7858967"
                        y3="-0.38819217"
                        z3="-0.38347182"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.92592807"
                        y3="-1.34794594"
                        z3="-0.48702486"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.96357464"
                        y3="-0.84534913"
                        z3="1.21780716"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.18996174"
                        y3="0.74608025"
                        z3="-1.13793274"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.21631675"
                        y3="1.26431318"
                        z3="0.56053623"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.61421961"
                        y3="0.75962778"
                        z3="-1.06405058"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.63578262"
                        y3="1.23020685"
                        z3="0.65037751"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.53792787"
                        y3="-0.80752607"
                        z3="1.17300271"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.51074981"
                        y3="-1.32838448"
                        z3="-0.52349533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.63626799"
                        y3="-0.88351921"
                        z3="1.24624512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.69119414"
                        y3="-1.32497259"
                        z3="-0.49744967"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.8035379"
                        y3="0.76474376"
                        z3="-1.1909462"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.834709"
                        y3="1.28421983"
                        z3="0.5171211"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.70489631"
                        y3="-0.19482097"
                        z3="0.01789699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.66986189"
                        y3="-0.74867046"
                        z3="1.4414995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.09896205"
                        y3="-1.68168759"
                        z3="0.00869649"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.58292799"
                        y3="-0.28011619"
                        z3="-1.46965527"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.50594696"
                        y3="-1.22350693"
                        z3="-0.23271452"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.06290367"
                        y3="1.1918865"
                        z3="-0.36204166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090519</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H18OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.16879"
                        y3="0.60424"
                        z3="-0.00894"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.31449"
                        y3="0.85758"
                        z3="0.19254"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.93493"
                        y3="-0.45862"
                        z3="0.17767"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.21241"
                        y3="0.36801"
                        z3="-0.09446"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63634"
                        y3="0.35655"
                        z3="-0.03174"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.51612"
                        y3="-0.43156"
                        z3="0.12959"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.62866"
                        y3="-0.48247"
                        z3="0.21637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.78751"
                        y3="0.40001"
                        z3="-0.14641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.49041"
                        y3="-0.70772"
                        z3="0.35408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.7859"
                        y3="-0.38819"
                        z3="-0.38347"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.92593"
                        y3="-1.34795"
                        z3="-0.48703"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.96358"
                        y3="-0.84535"
                        z3="1.21781"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.18996"
                        y3="0.74608"
                        z3="-1.13793"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.21632"
                        y3="1.26431"
                        z3="0.56054"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.61422"
                        y3="0.75963"
                        z3="-1.06405"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.63578"
                        y3="1.23021"
                        z3="0.65038"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.53793"
                        y3="-0.80753"
                        z3="1.1730"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.51075"
                        y3="-1.32838"
                        z3="-0.5235"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.63627"
                        y3="-0.88352"
                        z3="1.24625"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.69119"
                        y3="-1.32497"
                        z3="-0.49745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.80354"
                        y3="0.76474"
                        z3="-1.19095"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.83471"
                        y3="1.28422"
                        z3="0.51712"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.7049"
                        y3="-0.19482"
                        z3="0.0179"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.66986"
                        y3="-0.74867"
                        z3="1.4415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.09896"
                        y3="-1.68169"
                        z3="0.0087"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.58293"
                        y3="-0.28012"
                        z3="-1.46966"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.50595"
                        y3="-1.22351"
                        z3="-0.23272"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.0629"
                        y3="1.19189"
                        z3="-0.36204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 18 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13542.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=000090519-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">000090519</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 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="28">31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="28">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="28">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">0.000188 0.000056 0.096260 0.032380</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.134494e-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">591.1602433828</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.168785"
                                 y3="0.604237"
                                 z3="-0.00894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.31449"
                                 y3="0.857577"
                                 z3="0.192535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.934933"
                                 y3="-0.458624"
                                 z3="0.177669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.212408"
                                 y3="0.368009"
                                 z3="-0.094456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.636338"
                                 y3="0.356552"
                                 z3="-0.031744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.516115"
                                 y3="-0.431558"
                                 z3="0.129591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.628663"
                                 y3="-0.482469"
                                 z3="0.216367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.787507"
                                 y3="0.400009"
                                 z3="-0.146407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.490406"
                                 y3="-0.707719"
                                 z3="0.354083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.785897"
                                 y3="-0.388192"
                                 z3="-0.383472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.925928"
                                 y3="-1.347946"
                                 z3="-0.487025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.963575"
                                 y3="-0.845349"
                                 z3="1.217807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.189962"
                                 y3="0.74608"
                                 z3="-1.137933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.216317"
                                 y3="1.264313"
                                 z3="0.560536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.61422"
                                 y3="0.759628"
                                 z3="-1.064051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.635783"
                                 y3="1.230207"
                                 z3="0.650378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.537928"
                                 y3="-0.807526"
                                 z3="1.173003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.51075"
                                 y3="-1.328384"
                                 z3="-0.523495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.636268"
                                 y3="-0.883519"
                                 z3="1.246245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.691194"
                                 y3="-1.324973"
                                 z3="-0.49745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.803538"
                                 y3="0.764744"
                                 z3="-1.190946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.834709"
                                 y3="1.28422"
                                 z3="0.517121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.704896"
                                 y3="-0.194821"
                                 z3="0.017897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.669862"
                                 y3="-0.74867"
                                 z3="1.4415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.098962"
                                 y3="-1.681688"
                                 z3="0.008696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.582928"
                                 y3="-0.280116"
                                 z3="-1.469655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.505947"
                                 y3="-1.223507"
                                 z3="-0.232715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.062904"
                                 y3="1.191887"
                                 z3="-0.362042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.162315 0.000000 4.243230 7.367954 0.000000 5.387054 8.545761 1.545741 0.000000 2.816129 5.976092 1.547487 2.576859 0.000000 6.766088 9.914970 2.581772 1.545690 3.962299 0.000000 1.898333 4.873732 2.563999 3.946359 1.538097 5.145762 0.000000 7.960100 11.116591 3.960379 2.575822 5.152628 1.544058 6.486726 0.000000 1.897287 2.409052 5.433919 6.803388 4.279200 8.014427 2.873896 9.357202 0.000000 2.823909 1.470760 6.744583 8.039170 5.484431 9.316251 4.201344 10.605392 1.524592 0.000000 4.561388 7.599328 1.110312 2.180285 2.185323 2.815857 2.787426 4.252430 5.518517 6.780888 0.000000 4.547813 7.544625 1.110074 2.180334 2.183461 2.805512 2.802546 4.246699 5.523665 6.951867 1.777772 0.000000 5.478222 8.608617 2.181105 1.110084 2.810050 2.179938 4.233835 2.801808 6.997640 8.091360 2.531088 3.096156 0.000000 5.455211 8.548422 2.181065 1.110131 2.798413 2.179717 4.237165 2.803178 6.993688 8.225409 3.096189 2.540087 1.775966 0.000000 2.980356 6.061205 2.184099 2.800725 1.108430 4.250705 2.174174 5.266336 4.583903 5.562548 2.548608 3.098965 2.576837 3.108842 0.000000 2.948244 5.979483 2.182520 2.817296 1.108406 4.253194 2.172659 5.278670 4.568236 5.751754 3.099199 2.528426 3.155355 2.582323 1.777970 0.000000 6.954859 10.040121 2.808559 2.178380 4.246045 1.109295 5.264454 2.181841 8.070610 9.462144 3.141702 2.575021 3.093724 2.532645 4.780781 4.433083 0.000000 6.972516 10.090910 2.807659 2.178879 4.253457 1.109435 5.260849 2.181661 8.073033 9.345117 2.585153 3.123068 2.534840 3.093987 4.453644 4.789544 1.774863 0.000000 2.477401 5.101714 2.816641 4.263345 2.188734 5.291336 1.105236 6.697149 2.995490 4.485616 3.128061 2.600279 4.793739 4.463831 3.098567 2.537914 5.175272 5.460923 0.000000 2.478663 5.158921 2.846557 4.273956 2.192430 5.320473 1.106010 6.713595 2.990267 4.202040 2.617244 3.196865 4.445543 4.805453 2.524025 3.099568 5.513790 5.202010 1.799547 0.000000 8.061069 11.204159 4.282037 2.841416 5.311339 2.198275 6.701439 1.106504 9.535862 10.682575 4.471557 4.810385 2.614180 3.164012 5.190872 5.505708 3.108385 2.549113 7.080097 6.857798 0.000000 8.049536 11.162079 4.284972 2.844280 5.308944 2.198355 6.707222 1.106493 9.536885 10.789129 4.818213 4.473444 3.165989 2.618828 5.479855 5.200914 2.547003 3.108287 6.863254 7.101032 1.785587 0.000000 8.909626 12.066635 4.779923 3.539332 6.093757 2.204378 7.341881 1.105632 10.213729 11.499427 4.941981 4.933872 3.817853 3.820172 6.259227 6.266169 2.530895 2.528309 7.475014 7.499665 1.787320 1.787180 0.000000 2.487442 2.616246 5.752836 7.139452 4.683516 8.296498 3.289484 9.658299 1.102886 2.169332 5.949051 5.638705 7.479635 7.228254 5.187110 4.804207 8.212391 8.433249 3.042861 3.600572 9.948141 9.763400 10.486610 0.000000 2.467994 3.374941 5.183101 6.636663 4.255411 7.717956 2.753839 9.128354 1.105050 2.161638 5.060301 5.271688 6.838083 6.990436 4.571491 4.779038 7.774436 7.636476 2.869401 2.486117 9.310138 9.426854 9.915971 1.802603 0.000000 2.957001 2.142989 6.725181 7.942198 5.451025 9.239757 4.303467 10.476616 2.168518 1.110257 6.668660 7.099200 7.847352 8.205800 5.315631 5.831857 9.510616 9.202666 4.828699 4.145178 10.442609 10.720149 11.385739 3.086755 2.520333 0.000000 3.811479 2.132699 7.491339 8.863507 6.345443 10.059830 4.953656 11.409880 2.161660 1.113082 7.437266 7.618450 8.962005 9.104745 6.486940 6.672437 10.150296 10.021466 5.100656 4.823093 11.522838 11.638790 12.256659 2.529758 2.462069 1.808859 0.000000 3.954008 0.989668 8.184184 9.315674 6.759196 10.714146 5.715680 11.878797 3.277054 2.031713 8.383783 8.430339 9.296036 9.325253 6.727826 6.774870 10.896406 10.871062 6.028455 5.933649 11.903024 11.930409 12.848503 3.570039 4.144856 2.363034 2.482147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H18OS</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="1.956723"
                                 y3="-0.534233"
                                 z3="-0.038855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.104682"
                                 y3="-0.732527"
                                 z3="-0.265279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.154189"
                                 y3="0.516466"
                                 z3="-0.076723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.426248"
                                 y3="-0.350605"
                                 z3="0.062454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.850184"
                                 y3="-0.312109"
                                 z3="0.01131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.735214"
                                 y3="0.464725"
                                 z3="-0.042427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.409251"
                                 y3="0.563481"
                                 z3="-0.102298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.001164"
                                 y3="-0.407769"
                                 z3="0.099853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.2696"
                                 y3="0.826623"
                                 z3="-0.194168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.565579"
                                 y3="0.407879"
                                 z3="0.491013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.15332"
                                 y3="1.294795"
                                 z3="0.715107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.183106"
                                 y3="1.056184"
                                 z3="-1.046327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.403598"
                                 y3="-0.882319"
                                 z3="1.036648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.421993"
                                 y3="-1.137272"
                                 z3="-0.720826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.827653"
                                 y3="-0.866847"
                                 z3="0.970672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.841565"
                                 y3="-1.072246"
                                 z3="-0.795339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.757216"
                                 y3="0.994354"
                                 z3="-1.016873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.738012"
                                 y3="1.252206"
                                 z3="0.739054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.41645"
                                 y3="1.116052"
                                 z3="-1.059462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.463866"
                                 y3="1.288455"
                                 z3="0.731181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.01709"
                                 y3="-0.926725"
                                 z3="1.076981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.040268"
                                 y3="-1.181485"
                                 z3="-0.690186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.922473"
                                 y3="0.198788"
                                 z3="0.024359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.45142"
                                 y3="1.033165"
                                 z3="-1.262175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.870196"
                                 y3="1.734275"
                                 z3="0.29346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.36074"
                                 y3="0.135015"
                                 z3="1.547544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.279868"
                                 y3="1.261311"
                                 z3="0.471146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.854157"
                                 y3="-1.141898"
                                 z3="0.234865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 18 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.14999999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.1166877 0.2353959 0.2305972</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= 5050 NPrTT= 24134 LenC2= 4387 LenP2D= 14045.</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= 144 RedAO= T EigKep= 2.67D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 138 138 138 138 138 MxSgAt= 28 MxSgA2= 28.</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">-788.022210494305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.087197370320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064986876015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.296664944954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209467574633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.299730261170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003065316216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305768860242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006038599072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305939408596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170548354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305946693964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007285368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771648491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000175045473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771743651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771729467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771779810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771780333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771780413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.305771780410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-788.305771780</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.850989227838e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.036564546402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.719996084547e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56109046.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82786 IEndB=       82786 NGot=   939524096 MDV=   884939291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939291 LenY=   884918114</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=  10440 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523668 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=56034467.</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= 10440 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.12D-15 1.15D-09 XBig12= 1.26D+02 4.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.12D-15 1.15D-09 XBig12= 9.97D+00 5.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.12D-15 1.15D-09 XBig12= 2.18D-02 1.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 3 Test12= 5.12D-15 1.15D-09 XBig12= 3.44D-06 1.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 5.12D-15 1.15D-09 XBig12= 1.02D-10 1.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.12D-15 1.15D-09 XBig12= 7.08D-15 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 371 with 87 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 111.34 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">155.935 0.343 95.536 1.534 -0.470 82.539</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.558 -2.248 165.910 0.648 0.435 139.364</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">PT733S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-30T15:04:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-88.05814 -18.75767 -9.94995 -9.91804 -9.91342 -9.89209 -9.88927 -9.88720 -9.88560 -9.87810 -7.65873 -5.68222 -5.67777 -5.66725 -0.92399 -0.73420 -0.71515 -0.69058 -0.65046 -0.60594 -0.55933 -0.52441 -0.51443 -0.50884 -0.46404 -0.42594 -0.41330 -0.39796 -0.37932 -0.36929 -0.36121 -0.35828 -0.34970 -0.33717 -0.31669 -0.31143 -0.30016 -0.28290 -0.28103 -0.27889 -0.27274 -0.26643 -0.25652 -0.21664 -0.17184</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.01412 0.02537 0.05373 0.08875 0.09256 0.09460 0.10318 0.11272 0.13335 0.13821 0.14680 0.14943 0.15294 0.16295 0.16587 0.17561 0.18111 0.18389 0.18741 0.19307 0.19423 0.20226 0.21098 0.21884 0.22887 0.24606 0.24850 0.25667 0.27234 0.27974 0.29469 0.30276 0.30853 0.31229 0.31987 0.32585 0.33733 0.34765 0.34945 0.36060 0.37846 0.40307 0.42507 0.44193 0.45978 0.48556 0.49169 0.49298 0.51530 0.52926 0.57186 0.62947 0.64139 0.65120 0.71451 0.76345 0.79624 0.81932 0.85334 0.86744 0.89488 0.92354 0.92889 0.95786 0.97377 0.99664 0.99862 0.99966 1.00836 1.04295 1.07651 1.08512 1.08571 1.10285 1.12328 1.14321 1.15245 1.16372 1.17248 1.18779 1.22617 1.27364 1.35147 1.49535 1.61920 5.17015 5.17474 5.30321 7.39777 22.47185 22.49878 22.56669 22.60727 22.61727 22.64743 22.67196 22.68336 41.46811 191.63545</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O 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="28">0.179576 -0.449982 -0.354889 -0.346993 -0.334456 -0.354431 -0.695631 -0.694580 -0.598955 -0.283811 0.185452 0.187622 0.188007 0.188881 0.208999 0.212087 0.194552 0.193658 0.248285 0.242436 0.209979 0.210603 0.215309 0.270416 0.229460 0.205504 0.195455 0.347450</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.179576 -0.102532 0.018186 0.029894 0.086629 0.033779 -0.204909 -0.058689 -0.099080 0.117147</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17590241e-01 8.64490591e-01 6.27520653e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55935066e+02 3.42954234e-01 9.55358543e+01 1.53430476e+00 -4.69951924e-01 8.25385796e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-43.2669 -10.9006 -4.9738 -0.0020 -0.0013 0.0005 10.5065 20.9186 42.7256</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">-20.6475 18.1187 42.6481 48.6349 69.8463 100.7055 116.1426 125.3543 144.1844 206.0155 225.5857 230.8983 266.5647 293.2535 410.5019 427.4785 449.9291 638.9665 709.8436 723.0472 742.2693 786.0703 830.5624 869.6880 888.8207 948.8047 968.6932 1001.6040 1005.0267 1025.6775 1040.2970 1058.5552 1067.8137 1079.7926 1114.7499 1142.8516 1189.5970 1196.2125 1217.8416 1237.1507 1252.1127 1263.6663 1277.2234 1285.4074 1293.4169 1294.8253 1314.9941 1345.9707 1350.7077 1386.8326 1402.9660 1429.4693 1451.5075 1462.9713 1464.4849 1468.5120 1472.7995 1476.9876 1481.8255 1487.6365 2929.2826 2952.0345 2956.2888 2966.3514 2971.3953 2977.0246 2988.6097 2991.5382 2993.5587 3004.0166 3016.9709 3024.7613 3038.7014 3066.7610 3068.4074 3070.7081 3090.8455 3576.9629</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">1.9370 5.0705 4.1406 3.5038 2.0266 4.1228 2.2994 2.0198 4.0830 3.4677 1.3161 1.1046 2.3927 2.7469 3.2039 3.0013 2.8595 4.3521 5.2912 1.0671 1.0924 1.1602 2.1216 1.2209 1.8983 2.2760 1.1926 1.5985 3.7029 3.2987 2.5845 1.1098 2.7587 2.2190 2.4058 1.1369 1.7020 1.1106 1.2265 1.3564 1.2886 1.2307 1.1483 1.0759 1.1637 1.1737 1.3308 1.4816 1.6595 1.2151 1.4114 1.1024 1.0890 1.0656 1.0745 1.0791 1.0738 1.0439 1.0790 1.0876 1.0588 1.0586 1.0587 1.0591 1.0362 1.0588 1.0976 1.0562 1.0991 1.1011 1.0610 1.1034 1.1048 1.1057 1.1033 1.0993 1.1066 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0005 0.0010 0.0044 0.0049 0.0058 0.0246 0.0183 0.0187 0.0500 0.0867 0.0395 0.0347 0.1002 0.1392 0.3181 0.3231 0.3411 1.0469 1.5708 0.3287 0.3546 0.4224 0.8623 0.5441 0.8836 1.2072 0.6593 0.9449 2.2037 2.0446 1.6479 0.7327 1.8533 1.5244 1.7615 0.8749 1.4191 0.9363 1.0718 1.2232 1.1903 1.1579 1.1037 1.0474 1.1470 1.1594 1.3559 1.5814 1.7838 1.3770 1.6368 1.3272 1.3518 1.3437 1.3578 1.3711 1.3724 1.3418 1.3959 1.4181 5.3530 5.4352 5.4516 5.4907 5.3905 5.5289 5.7761 5.5693 5.8033 5.8544 5.6897 5.9477 6.0104 6.1268 6.1201 6.1070 6.2284 8.0403</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.6205 1.8612 0.5052 1.6608 0.1747 1.0286 0.9239 0.0720 2.4690 10.4858 131.4209 0.0016 17.6452 12.5476 2.5102 5.4776 9.7949 4.0813 4.3208 12.2721 1.3201 5.2573 12.1016 0.3282 4.0501 12.8580 1.1113 15.5244 1.1556 14.8707 64.4740 0.6534 1.0735 1.0435 10.1574 3.6944 0.4020 3.4455 10.0891 0.6250 34.6190 13.7326 0.3589 0.1107 6.7991 9.9991 3.8392 2.2574 1.2071 11.1129 1.9522 12.9822 2.6203 0.4900 0.1567 7.4493 1.0511 12.1028 3.1391 21.8208 82.2660 0.6048 7.9272 76.5230 36.4046 30.9167 0.6504 59.0282 37.7074 0.3441 42.6544 11.6249 48.6315 2.4156 166.5071 54.6273 19.1914 4.4083</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 8 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 -0.01 0.00 0.00 -0.03 0.12 0.00 0.01 0.08 0.00 -0.01 -0.06 0.00 -0.01 -0.02 0.00 0.02 0.12 0.00 -0.01 0.01 0.00 -0.01 -0.07 0.00 -0.02 -0.14 -0.02 0.08 -0.05 0.00 -0.10 0.19 0.02 0.15 0.16 0.01 -0.20 -0.16 -0.02 0.14 -0.21 0.02 -0.08 -0.07 -0.03 0.06 -0.08 0.00 0.24 0.24 0.01 -0.15 0.30 0.01 0.01 0.02 0.00 -0.02 0.03 0.00 -0.23 -0.19 0.00 0.17 -0.25 0.00 0.01 0.06 0.03 -0.17 -0.17 -0.02 0.04 -0.28 -0.04 0.23 -0.02 -0.01 0.07 -0.16 -0.02 0.03 0.21 -0.01 0.01 0.22 -0.03 -0.03 -0.24 0.00 0.02 0.08 -0.01 0.00 -0.01 0.00 0.02 0.15 -0.01 -0.01 -0.07 0.00 0.01 0.14 -0.01 -0.03 -0.23 -0.01 -0.01 -0.03 0.08 0.00 -0.20 -0.06 0.01 0.09 0.05 0.03 0.09 -0.06 -0.02 -0.02 0.05 0.02 -0.03 -0.03 0.06 0.17 0.02 -0.01 0.18 0.07 0.05 -0.05 -0.08 -0.05 -0.03 0.02 -0.03 0.12 -0.02 0.05 0.11 -0.08 -0.09 -0.26 0.07 0.02 -0.28 -0.01 -0.04 -0.26 -0.17 -0.05 -0.06 0.07 0.01 0.00 0.23 0.04 -0.16 0.08 0.00 -0.33 0.04 -0.01 -0.34 0.03 -0.09 0.10 0.09 0.19 -0.07 0.01 -0.11 -0.08 -0.04 -0.03 -0.10 -0.02 -0.16 -0.09 0.02 0.09 0.04 -0.01 -0.15 -0.02 -0.05 0.21 0.07 -0.07 0.00 0.05 0.00 0.11 -0.01 0.05 -0.13 -0.06 0.04 -0.08 -0.06 -0.04 -0.12 -0.15 -0.14 0.04 -0.17 -0.05 -0.20 -0.12 -0.01 -0.12 -0.13 0.01 0.16 0.08 0.15 0.04 0.09 0.04 -0.17 -0.03 -0.09 -0.14 -0.03 -0.04 0.15 0.05 -0.18 0.25 0.03 0.00 0.30 0.17 -0.13 0.01 0.04 -0.12 -0.03 0.07 0.06 0.05 -0.01 -0.10 0.18 -0.01 0.17 0.27 -0.12 -0.02 0.06 0.13 -0.06 -0.09 -0.03 -0.01 0.04 -0.15 0.02 0.00 -0.14 0.00 0.07 -0.15 -0.02 -0.03 0.11 0.00 0.07 -0.14 0.03 -0.10 0.13 0.03 0.01 0.08 0.04 -0.07 0.00 -0.03 0.03 -0.14 -0.03 0.05 -0.14 0.13 -0.14 -0.22 -0.04 0.10 -0.25 0.00 0.08 -0.14 0.02 0.06 -0.13 -0.15 0.11 0.19 0.04 -0.14 0.23 0.09 -0.04 -0.20 -0.07 0.16 -0.22 0.16 -0.24 0.05 -0.03 0.02 0.02 0.00 -0.12 0.32 -0.02 0.02 0.07 0.10 0.02 0.12 0.09 -0.07 0.01 0.09 -0.11 -0.03 -0.04 -0.12 -0.09 -0.01 -0.01 -0.01 0.05 0.05 -0.02 0.00 0.00 0.01 -0.01 0.02 0.09 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                        x3="0.636268"
                        y3="-0.883519"
                        z3="1.246245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.691194"
                        y3="-1.324973"
                        z3="-0.49745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.803538"
                        y3="0.764744"
                        z3="-1.190946"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.834709"
                        y3="1.28422"
                        z3="0.517121"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.704896"
                        y3="-0.194821"
                        z3="0.017897"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.669862"
                        y3="-0.74867"
                        z3="1.4415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.098962"
                        y3="-1.681688"
                        z3="0.008696"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.582928"
                        y3="-0.280116"
                        z3="-1.469655"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.505947"
                        y3="-1.223507"
                        z3="-0.232715"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.062904"
                        y3="1.191887"
                        z3="-0.362042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.14999999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,10,7,9,2,1/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
