<?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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122099</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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="-6.1692"
                        y3="-0.6594"
                        z3="0.4913"/>
                  <atom elementType="O"
                        id="a2"
                        x3="8.1650"
                        y3="-0.0621"
                        z3="0.2318"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.8177"
                        y3="-1.7858"
                        z3="-0.3839"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6222"
                        y3="0.3326"
                        z3="-0.2380"/>
                  <atom elementType="C" id="a5" x3="0.7209" y3="0.9900" z3="0.0896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8243"
                        y3="1.2360"
                        z3="0.0590"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.9214"
                        y3="0.0682"
                        z3="-0.1501"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1662"
                        y3="0.5878"
                        z3="-0.2915"/>
                  <atom elementType="C" id="a9" x3="3.2891" y3="0.6370" z3="0.2424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3758"
                        y3="1.4531"
                        z3="0.0858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.4542"
                        y3="-0.3061"
                        z3="-0.0736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.7498"
                        y3="0.9139"
                        z3="-0.3146"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.8103"
                        y3="0.3179"
                        z3="0.2457"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.9566"
                        y3="-0.6294"
                        z3="-0.0072"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.8012"
                        y3="-0.9035"
                        z3="-0.2455"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-8.4264"
                        y3="-2.1903"
                        z3="0.2587"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6351"
                        y3="0.0499"
                        z3="-1.2977"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.7210"
                        y3="-0.5950"
                        z3="0.3391"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7195"
                        y3="1.3037"
                        z3="1.1407"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8391"
                        y3="1.8992"
                        z3="-0.5122"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.8180"
                        y3="1.4993"
                        z3="1.1239"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7203"
                        y3="2.1736"
                        z3="-0.5005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7644"
                        y3="-0.8663"
                        z3="0.4037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.9433"
                        y3="-0.2036"
                        z3="-1.2132"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1942"
                        y3="0.3798"
                        z3="-1.3681"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2309"
                        y3="-0.3792"
                        z3="0.2204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.4408"
                        y3="1.5859"
                        z3="-0.2868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2886"
                        y3="0.8688"
                        z3="1.3144"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.3605"
                        y3="1.6383"
                        z3="1.1678"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2547"
                        y3="2.4354"
                        z3="-0.3894"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.4232"
                        y3="-0.5839"
                        z3="-1.1347"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3290"
                        y3="-1.2357"
                        z3="0.4956"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.5124"
                        y3="1.6531"
                        z3="-0.0474"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.7815"
                        y3="0.7720"
                        z3="-1.4001"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8436"
                        y3="0.6109"
                        z3="1.3010"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.9609"
                        y3="1.2084"
                        z3="-0.3745"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.7044"
                        y3="-0.9458"
                        z3="-1.3349"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.4459"
                        y3="-0.0575"
                        z3="0.0128"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.8185"
                        y3="-3.0629"
                        z3="-0.0038"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.5610"
                        y3="-2.1737"
                        z3="1.3456"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.4139"
                        y3="-2.3274"
                        z3="-0.1944"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.9024"
                        y3="-0.6873"
                        z3="0.0656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
               </bondArray>
               <formula concise="C 13 H 26 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.2028999999999</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/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h14H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,5,4,7,6,9,8,11,10,13,12,14,2,3,1/CRV:13.3,15.1/rA:42SOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;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-1238.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=000122099.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000122099</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">12 15 14 42 14 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 14 35 36 16 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8168 1.8072 1.3562 0.9809 1.2241 1.5308 1.5328 1.0968 1.0969 1.5324 1.0969 1.0967 1.5309 1.097 1.0968 1.5324 1.0976 1.0975 1.5344 1.0969 1.096 1.5319 1.097 1.0968 1.5294 1.0978 1.0979 1.5265 1.0973 1.0972 1.0952 1.0952 1.5084 1.0957 1.0956 1.5169 1.0945 1.0946 1.0954 1.0953 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 14 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 1 10 10 33 11 11 11 14 14 35 2 2 3 1 1 1 16 16 37 15 15 15 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">15 42 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 3 13 13 16 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">98.3135 111.9224 113.1735 109.1329 109.2438 109.2623 109.0158 106.8148 113.2991 109.0722 109.46 108.839 109.1726 106.7899 113.1738 108.9693 109.3073 109.2027 109.1641 106.8265 115.84 108.734 108.428 108.329 108.7973 106.3049 113.3241 109.1101 108.5643 109.1582 109.6437 106.8341 113.4199 108.7191 109.1713 109.1371 109.395 106.7832 116.4268 109.0566 108.1305 109.2705 107.531 105.909 112.3855 109.5023 109.1354 109.3203 109.8275 106.4958 113.3647 108.3934 108.71 108.89 109.3402 108.0063 112.5387 109.7399 109.6305 107.8369 108.1241 108.8855 123.4021 112.6365 123.9612 110.5652 109.339 109.3474 109.5425 109.5403 108.4723 111.5548 111.5693 109.8975 108.546 107.5507 107.5569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 15 15 12 12 12 42 42 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 35 35 36 36 1 1 1 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">12 12 12 15 15 15 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">10 33 34 16 37 38 3 13 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 34 14 35 36 14 35 36 14 35 36 2 3 2 3 2 3 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-179.9979 58.9837 -58.1816 -179.9922 59.3232 -59.3048 0.0695 179.9046 177.5543 56.1622 -60.3455 -60.553 178.0548 61.5472 55.8974 -65.4947 177.9976 178.9941 -59.3067 57.1013 57.1739 178.8731 -64.7188 -59.2211 62.4782 178.8862 -176.3072 -54.0855 61.0956 -54.7842 67.4375 -177.3814 61.4325 -176.3457 -61.1647 176.3767 -61.7788 54.3045 54.8085 176.6531 -67.2636 -61.6505 60.1941 176.2774 -177.6215 -56.0213 60.1202 59.9422 -178.4575 -62.316 -55.2196 66.3807 -177.4778 176.1845 -59.6501 55.0748 54.3668 178.5322 -66.7428 -62.3471 61.8183 176.5433 176.4207 54.7213 -61.493 55.0545 -66.6448 177.1408 -61.4453 176.8554 60.641 62.9535 -176.3083 -58.5102 -61.1021 59.6361 177.4342 -175.6193 -54.8811 62.9171 177.4907 57.4071 -62.1374 -60.7063 179.2101 59.6656 55.7978 -64.2858 176.1697 177.8681 -2.2978 -60.9548 118.8793 56.6323 -123.5337 -60.793 60.8002 -179.9879 59.7702 -178.6365 -59.4247 178.6346 -59.7722 59.4397</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">232</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11628 NPrTT= 56358 LenC2= 8508 LenP2D= 26173.</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= 220 RedAO= T EigKep= 1.24D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 232</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="120">0.00220 0.00250 0.00282 0.00319 0.00334 0.00338 0.00342 0.00354 0.00364 0.00383 0.00403 0.00541 0.00646 0.02267 0.03359 0.03443 0.03444 0.03446 0.03471 0.03485 0.03531 0.03637 0.03681 0.04558 0.04670 0.04783 0.04793 0.04799 0.04799 0.04801 0.04805 0.04841 0.04884 0.04948 0.05131 0.05340 0.05614 0.05645 0.05721 0.08274 0.08341 0.08383 0.08433 0.08437 0.08444 0.08455 0.08589 0.09477 0.10885 0.11236 0.12168 0.12215 0.12243 0.12281 0.12284 0.12290 0.12306 0.12430 0.13282 0.13621 0.13645 0.15274 0.15923 0.16011 0.16153 0.19252 0.21225 0.21880 0.21905 0.21907 0.21910 0.21915 0.21930 0.21994 0.22087 0.22131 0.22612 0.24977 0.25095 0.25293 0.26294 0.29022 0.29172 0.29201 0.29217 0.29265 0.29345 0.29403 0.29510 0.30021 0.30733 0.32189 0.33914 0.33920 0.33950 0.33957 0.33983 0.33992 0.34001 0.34020 0.34022 0.34032 0.34034 0.34037 0.34041 0.34052 0.34104 0.34141 0.34154 0.34191 0.34201 0.34203 0.34218 0.34261 0.34267 0.34302 0.35691 0.49851 0.51150 0.88421</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.73704926D-08.</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">0.00167254 0.00000133 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">3.59221 3.58402 2.65962 1.88204 2.36236 2.91988 2.91993 2.09791 2.09753 2.91977 2.09815 2.09843 2.91920 2.09806 2.09901 2.91982 2.09742 2.09755 2.92120 2.09791 2.09415 2.91817 2.09856 2.09842 2.90824 2.09473 2.09803 2.91053 2.09194 2.09151 2.08847 2.08954 2.86403 2.09449 2.09344 2.90208 2.08725 2.08781 2.08722 2.08736 2.08973 1.71767 1.90171 1.97665 1.90813 1.90740 1.90753 1.90632 1.85377 1.97848 1.90559 1.90737 1.90716 1.90712 1.85399 1.97747 1.90626 1.90634 1.90523 1.91028 1.85420 1.97660 1.90721 1.90757 1.90707 1.90753 1.85383 1.96705 1.91143 1.91173 1.90558 1.91051 1.85410 1.97132 1.90540 1.90478 1.91222 1.91173 1.85474 1.99569 1.91451 1.90195 1.90574 1.88333 1.85739 1.95747 1.91707 1.91808 1.90931 1.90923 1.84954 1.92961 1.87029 1.88609 1.93371 1.93897 1.90317 1.97847 1.93715 1.94066 1.87892 1.88206 1.83996 2.12210 1.93648 2.22460 1.91149 1.88417 1.88366 1.94084 1.94115 1.90076 1.93934 1.93930 1.92445 1.88701 1.88605 1.88585 3.03121 0.92217 -1.12652 3.13956 1.02398 -1.02797 -0.00266 3.13698 -3.13471 1.01801 -1.00300 -1.00316 -3.13363 1.12855 1.01902 -1.11144 -3.13245 -3.12145 -0.99366 1.02739 1.02985 -3.12554 -1.10449 -0.99139 1.13639 -3.12573 -3.13233 -1.00208 1.01977 -1.00274 1.12751 -3.13383 1.01901 -3.13392 -1.11208 -3.12701 -1.00211 1.02477 1.02782 -3.13048 -1.10359 -0.99486 1.13003 -3.12627 -3.14020 -1.00825 1.01211 1.01266 -3.13858 -1.11822 -1.00908 1.12287 -3.13996 3.13508 -1.00074 1.02628 1.00688 -3.12894 -1.10192 -1.01601 1.13136 -3.12481 3.14117 1.01402 -1.01426 1.01305 -1.11410 3.14081 -1.01505 3.14099 1.11271 1.14211 -3.07021 -0.95188 -1.00999 1.06087 -3.10399 -3.02198 -0.95112 1.16721 3.12978 1.01269 -1.02962 -1.02182 -3.13892 1.10196 0.99697 -1.12012 3.12076 3.10482 -0.03888 -1.02889 2.11060 0.94857 -2.19512 -1.05240 1.04949 3.14000 1.02859 3.13047 -1.06220 -3.13294 -1.03105 1.05946</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="222">0.00011 0.00002 0.00005 0.00006 0.00006 0.00007 0.00006 0.00003 0.00008 0.00003 0.00006 0.00004 0.00000 0.00007 0.00005 0.00003 0.00007 0.00003 0.00004 0.00004 0.00006 0.00005 0.00002 0.00008 -0.00009 0.00002 0.00009 0.00008 0.00000 0.00005 0.00007 0.00008 0.00010 0.00000 0.00004 0.00005 0.00009 0.00006 0.00003 0.00004 0.00006 -0.00021 -0.00002 -0.00006 -0.00002 0.00004 -0.00008 0.00010 0.00002 0.00003 0.00004 -0.00010 0.00007 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00005 -0.00001 -0.00010 0.00007 -0.00001 0.00010 -0.00006 0.00002 -0.00019 0.00006 0.00006 -0.00002 0.00013 -0.00004 -0.00001 0.00002 0.00001 -0.00009 0.00007 0.00000 0.00007 -0.00004 0.00006 -0.00006 -0.00007 0.00005 -0.00002 0.00011 -0.00005 -0.00008 0.00000 0.00005 0.00021 0.00003 0.00003 -0.00013 -0.00005 -0.00009 -0.00006 0.00008 0.00007 0.00002 -0.00009 -0.00002 0.00005 -0.00017 0.00012 0.00018 -0.00006 0.00008 -0.00005 -0.00001 -0.00015 -0.00002 -0.00002 0.00003 -0.00005 0.00009 -0.00002 -0.00092 -0.00091 -0.00084 -0.00038 -0.00040 -0.00024 0.00006 0.00014 0.00040 0.00027 0.00033 0.00025 0.00012 0.00018 0.00028 0.00015 0.00021 0.00013 0.00020 0.00019 0.00025 0.00032 0.00031 0.00022 0.00029 0.00028 -0.00042 -0.00032 -0.00026 -0.00030 -0.00020 -0.00014 -0.00030 -0.00019 -0.00014 0.00128 0.00117 0.00120 0.00122 0.00111 0.00114 0.00123 0.00113 0.00115 0.00014 0.00004 0.00006 0.00005 -0.00005 -0.00003 0.00001 -0.00009 -0.00007 0.00009 0.00002 0.00009 0.00015 0.00008 0.00015 0.00013 0.00007 0.00013 0.00011 0.00015 0.00006 0.00015 0.00019 0.00010 0.00017 0.00021 0.00012 -0.00015 -0.00005 -0.00029 -0.00009 0.00000 -0.00023 -0.00008 0.00001 -0.00022 0.00112 0.00109 0.00101 0.00119 0.00115 0.00107 0.00120 0.00116 0.00108 0.00109 0.00118 0.00117 0.00126 0.00111 0.00120 -0.00023 -0.00033 -0.00035 -0.00021 -0.00031 -0.00033 -0.00045 -0.00054 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="222">-0.00018 -0.00030 -0.00012 0.00002 -0.00002 0.00008 0.00009 0.00002 0.00006 0.00003 0.00006 0.00004 0.00003 0.00006 0.00005 0.00003 0.00008 0.00005 0.00006 0.00004 0.00005 0.00009 0.00003 0.00007 -0.00010 0.00004 0.00009 0.00015 0.00001 0.00005 0.00009 0.00010 0.00023 -0.00003 0.00001 0.00003 0.00011 0.00008 0.00003 0.00005 0.00008 -0.00026 0.00020 -0.00009 0.00001 0.00003 -0.00006 0.00009 0.00004 0.00000 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00006 -0.00006 -0.00002 -0.00019 0.00007 0.00004 0.00001 0.00012 -0.00003 -0.00006 0.00007 0.00001 -0.00005 0.00005 -0.00001 0.00015 -0.00007 0.00000 0.00002 -0.00010 -0.00001 -0.00005 0.00011 -0.00008 -0.00003 0.00002 0.00003 0.00036 0.00014 0.00005 -0.00024 -0.00009 -0.00021 -0.00013 0.00003 -0.00005 0.00004 -0.00004 0.00016 0.00018 -0.00020 0.00002 0.00030 -0.00001 0.00023 -0.00015 -0.00011 -0.00024 0.00003 0.00007 0.00002 -0.00006 0.00003 -0.00010 -0.00038 -0.00039 -0.00024 -0.00079 -0.00078 -0.00061 0.00009 0.00017 0.00010 0.00002 0.00006 -0.00004 -0.00012 -0.00008 0.00003 -0.00005 -0.00001 0.00033 0.00035 0.00035 0.00043 0.00045 0.00045 0.00037 0.00039 0.00039 -0.00009 -0.00001 -0.00001 -0.00004 0.00005 0.00004 0.00000 0.00008 0.00007 0.00143 0.00136 0.00138 0.00142 0.00135 0.00137 0.00140 0.00133 0.00136 0.00010 0.00003 0.00006 0.00004 -0.00002 0.00000 0.00006 0.00000 0.00002 0.00006 0.00015 0.00009 0.00009 0.00018 0.00012 0.00006 0.00015 0.00009 -0.00012 -0.00012 -0.00019 -0.00012 -0.00013 -0.00019 -0.00011 -0.00011 -0.00018 -0.00059 -0.00034 -0.00083 -0.00063 -0.00038 -0.00087 -0.00057 -0.00032 -0.00081 0.00135 0.00137 0.00117 0.00144 0.00145 0.00126 0.00147 0.00148 0.00129 0.00123 0.00132 0.00122 0.00130 0.00141 0.00149 -0.00032 -0.00032 -0.00039 -0.00023 -0.00024 -0.00031 -0.00072 -0.00073 -0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="222">3.59203 3.58372 2.65949 1.88206 2.36234 2.91996 2.92002 2.09793 2.09759 2.91980 2.09821 2.09846 2.91923 2.09811 2.09906 2.91985 2.09751 2.09759 2.92126 2.09794 2.09420 2.91825 2.09859 2.09849 2.90814 2.09478 2.09812 2.91068 2.09195 2.09156 2.08857 2.08964 2.86427 2.09446 2.09345 2.90212 2.08736 2.08788 2.08726 2.08742 2.08981 1.71741 1.90190 1.97656 1.90814 1.90743 1.90747 1.90641 1.85381 1.97848 1.90560 1.90730 1.90721 1.90713 1.85399 1.97750 1.90624 1.90631 1.90524 1.91027 1.85421 1.97657 1.90724 1.90759 1.90714 1.90747 1.85381 1.96686 1.91150 1.91177 1.90559 1.91063 1.85407 1.97126 1.90546 1.90479 1.91217 1.91178 1.85472 1.99584 1.91445 1.90195 1.90576 1.88322 1.85737 1.95742 1.91718 1.91800 1.90928 1.90925 1.84958 1.92998 1.87043 1.88614 1.93347 1.93888 1.90296 1.97834 1.93718 1.94061 1.87897 1.88202 1.84012 2.12228 1.93628 2.22462 1.91179 1.88416 1.88388 1.94069 1.94104 1.90052 1.93938 1.93937 1.92446 1.88696 1.88609 1.88575 3.03082 0.92178 -1.12676 3.13877 1.02320 -1.02858 -0.00257 3.13714 -3.13461 1.01804 -1.00293 -1.00320 -3.13374 1.12847 1.01905 -1.11149 -3.13246 -3.12112 -0.99331 1.02774 1.03028 -3.12509 -1.10404 -0.99103 1.13679 -3.12535 -3.13241 -1.00208 1.01976 -1.00277 1.12756 -3.13379 1.01901 -3.13385 -1.11201 -3.12558 -1.00076 1.02615 1.02924 -3.12913 -1.10222 -0.99346 1.13136 -3.12492 -3.14010 -1.00821 1.01217 1.01270 -3.13860 -1.11821 -1.00902 1.12287 -3.13993 3.13514 -1.00059 1.02636 1.00697 -3.12876 -1.10180 -1.01595 1.13150 -3.12472 3.14105 1.01389 -1.01444 1.01292 -1.11423 3.14062 -1.01516 3.14087 1.11254 1.14152 -3.07055 -0.95272 -1.01062 1.06049 -3.10486 -3.02255 -0.95143 1.16640 3.13113 1.01406 -1.02844 -1.02039 -3.13746 1.10322 0.99845 -1.11863 3.12205 3.10605 -0.03756 -1.02767 2.11191 0.94998 -2.19363 -1.05271 1.04916 3.13961 1.02835 3.13023 -1.06251 -3.13366 -1.03178 1.05866</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">0.000059 0.000014 0.008071 0.001673</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">-1.935805e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">12 15 14 42 14 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 14 35 36 16 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.9009 1.8966 1.4074 0.9959 1.2501 1.5451 1.5452 1.1102 1.11 1.5451 1.1103 1.1104 1.5448 1.1102 1.1107 1.5451 1.1099 1.11 1.5458 1.1102 1.1082 1.5442 1.1105 1.1104 1.539 1.1085 1.1102 1.5402 1.107 1.1068 1.1052 1.1057 1.5156 1.1084 1.1078 1.5357 1.1045 1.1048 1.1045 1.1046 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 14 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 1 1 1 10 10 33 11 11 11 14 14 35 2 2 3 1 1 1 16 16 37 15 15 15 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">15 42 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 3 13 13 16 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">98.4152 108.9597 113.254 109.3279 109.286 109.2935 109.224 106.2135 113.3587 109.1823 109.2842 109.2721 109.27 106.2259 113.3009 109.2206 109.2253 109.1617 109.4513 106.2377 113.2508 109.2753 109.2958 109.2672 109.2933 106.2169 112.7038 109.5167 109.534 109.1819 109.4643 106.2323 112.9483 109.1713 109.1358 109.5622 109.5339 106.2685 114.3445 109.6936 108.9739 109.1907 107.9066 106.4204 112.1546 109.8403 109.8979 109.3952 109.3909 105.9711 110.5586 107.16 108.065 110.7936 111.0945 109.0438 113.3582 110.9903 111.1914 107.6544 107.834 105.422 121.5875 110.9522 127.4602 109.5205 107.955 107.9255 111.202 111.2198 108.9056 111.1161 111.1136 110.2627 108.1179 108.0628 108.0513</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">15 15 15 12 12 12 42 42 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 35 35 36 36 1 1 1 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">12 12 12 15 15 15 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">10 33 34 16 37 38 3 13 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 34 14 35 36 14 35 36 14 35 36 2 3 2 3 2 3 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">173.6755 52.8367 -64.545 179.8837 58.6695 -58.8984 -0.1522 179.7355 -179.6055 58.3279 -57.4675 -57.4771 -179.5436 64.6609 58.3857 -63.6808 -179.4763 -178.846 -56.9328 58.8653 59.0063 -179.0804 -63.2823 -56.8026 65.1106 -179.0913 -179.4691 -57.4147 58.4283 -57.4526 64.6017 -179.5552 58.385 -179.5606 -63.7176 -179.1643 -57.4169 58.7149 58.8896 -179.3631 -63.2313 -57.0014 64.7459 -179.1223 -179.9202 -57.7683 57.9896 58.021 -179.8272 -64.0692 -57.8161 64.3357 -179.9063 179.6267 -57.3382 58.8013 57.6901 -179.2748 -63.1353 -58.2131 64.822 -179.0386 179.9755 58.0989 -58.1126 58.0432 -63.8334 179.9551 -58.158 179.9653 63.7538 65.4384 -175.9099 -54.5388 -57.8683 60.7834 -177.8455 -173.1467 -54.495 66.8761 179.3232 58.0228 -58.9928 -58.5462 -179.8467 63.1377 57.1224 -64.178 178.8064 177.893 -2.2275 -58.9508 120.9287 54.3493 -125.7712 -60.2979 60.1311 179.9086 58.9336 179.3626 -60.8599 -179.504 -59.075</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.1692"
                                 y3="-0.6594"
                                 z3="0.4913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.1650"
                                 y3="-0.0621"
                                 z3="0.2318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.8177"
                                 y3="-1.7858"
                                 z3="-0.3839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.6222"
                                 y3="0.3326"
                                 z3="-0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.7209" y3="0.9900" z3="0.0896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8243"
                                 y3="1.2360"
                                 z3="0.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.9214"
                                 y3="0.0682"
                                 z3="-0.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1662"
                                 y3="0.5878"
                                 z3="-0.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.2891" y3="0.6370" z3="0.2424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3758"
                                 y3="1.4531"
                                 z3="0.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.4542"
                                 y3="-0.3061"
                                 z3="-0.0736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.7498"
                                 y3="0.9139"
                                 z3="-0.3146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.8103"
                                 y3="0.3179"
                                 z3="0.2457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.9566"
                                 y3="-0.6294"
                                 z3="-0.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.8012"
                                 y3="-0.9035"
                                 z3="-0.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.4264"
                                 y3="-2.1903"
                                 z3="0.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.6351"
                                 y3="0.0499"
                                 z3="-1.2977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.7210"
                                 y3="-0.5950"
                                 z3="0.3391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.7195"
                                 y3="1.3037"
                                 z3="1.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8391"
                                 y3="1.8992"
                                 z3="-0.5122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.8180"
                                 y3="1.4993"
                                 z3="1.1239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.7203"
                                 y3="2.1736"
                                 z3="-0.5005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.7644"
                                 y3="-0.8663"
                                 z3="0.4037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.9433"
                                 y3="-0.2036"
                                 z3="-1.2132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.1942"
                                 y3="0.3798"
                                 z3="-1.3681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.2309"
                                 y3="-0.3792"
                                 z3="0.2204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.4408"
                                 y3="1.5859"
                                 z3="-0.2868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.2886"
                                 y3="0.8688"
                                 z3="1.3144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.3605"
                                 y3="1.6383"
                                 z3="1.1678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.2547"
                                 y3="2.4354"
                                 z3="-0.3894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.4232"
                                 y3="-0.5839"
                                 z3="-1.1347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3290"
                                 y3="-1.2357"
                                 z3="0.4956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.5124"
                                 y3="1.6531"
                                 z3="-0.0474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.7815"
                                 y3="0.7720"
                                 z3="-1.4001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.8436"
                                 y3="0.6109"
                                 z3="1.3010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.9609"
                                 y3="1.2084"
                                 z3="-0.3745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.7044"
                                 y3="-0.9458"
                                 z3="-1.3349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.4459"
                                 y3="-0.0575"
                                 z3="0.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.8185"
                                 y3="-3.0629"
                                 z3="-0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.5610"
                                 y3="-2.1737"
                                 z3="1.3456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.4139"
                                 y3="-2.3274"
                                 z3="-0.1944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.9024"
                                 y3="-0.6873"
                                 z3="0.0656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.2028999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h14H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,5,4,7,6,9,8,11,10,13,12,14,2,3,1/CRV:13.3,15.1/rA:42SOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 14.348986 0.000000 13.065004 2.272762 0.000000 5.682002 8.808597 7.736990 0.000000 7.096151 7.519426 6.715671 1.530821 0.000000 4.759998 10.074772 9.165784 1.532770 2.557244 0.000000 8.148534 6.256626 5.240776 2.558815 1.532440 3.929090 0.000000 3.344592 11.361880 10.262591 2.557328 3.926391 1.530918 5.116019 0.000000 9.549976 4.925774 4.325879 3.952431 2.596846 5.151630 1.532381 6.477528 0.000000 2.800602 12.632847 11.662141 3.930633 5.117697 2.560860 6.452002 1.534351 7.709814 0.000000 10.644274 3.731332 2.805696 5.119063 3.955255 6.466469 2.561450 7.675743 1.531911 9.004948 0.000000 1.816767 13.959684 12.854386 5.161013 6.483759 3.956372 7.719429 2.604201 9.060278 1.529357 10.279499 0.000000 12.021807 2.385206 2.415948 6.450677 5.135959 7.691871 3.916957 8.996609 2.541316 10.250409 1.526544 11.589006 0.000000 13.135297 1.356164 1.224115 7.643096 6.443274 8.977099 5.085303 10.199680 3.888010 11.522532 2.524072 12.803471 1.508423 0.000000 1.807175 15.995478 14.646155 7.284644 8.736351 6.355589 9.771502 4.869221 11.207406 4.170934 12.271156 2.741525 13.675015 14.762269 0.000000 2.737281 16.727358 15.262999 8.216889 9.685866 7.440910 10.599288 5.974133 12.051839 5.450836 13.021923 4.138710 14.455963 15.464275 1.516887 0.000000 5.859171 8.932731 7.729751 1.096836 2.155719 2.159089 2.802323 2.776372 4.256282 4.227988 5.246535 5.279502 6.633030 7.730508 7.305415 8.255013 0.000000 5.450706 8.902612 7.666338 1.096926 2.157209 2.155989 2.767929 2.788490 4.196198 4.197194 5.199661 5.290835 6.595452 7.685483 7.110989 7.869221 1.761360 0.000000 7.192334 7.624105 7.004103 2.154996 1.096914 2.765064 2.153413 4.202663 2.802548 5.205499 4.244286 6.642416 5.262041 6.629930 8.910421 9.830231 3.058227 2.514491 0.000000 7.527929 7.620305 7.024197 2.159819 1.096713 2.803534 2.157557 4.220297 2.857459 5.267997 4.257307 6.665093 5.271409 6.638723 9.087411 10.157154 2.492025 3.062623 1.760966 0.000000 4.898276 10.143673 9.361659 2.155435 2.788400 1.096986 4.201694 2.156811 5.253863 2.760820 6.635810 4.227414 7.769035 9.099690 6.591463 7.617918 3.060091 2.491067 2.545083 3.145938 0.000000 5.366774 10.161386 9.412114 2.159632 2.776434 1.096791 4.221074 2.156170 5.292176 2.813281 6.667504 4.225905 7.791686 9.131744 6.819891 8.036901 2.514615 3.060829 3.066413 2.574094 1.761505 0.000000 7.936781 6.453214 5.196310 2.746816 2.152534 4.173398 1.097558 5.187343 2.147240 6.571357 2.788667 7.755531 4.218602 5.213818 9.587677 10.277471 3.080874 2.500998 2.518707 3.056639 4.352969 4.711868 0.000000 8.302152 6.388865 5.191423 2.796483 2.148541 4.229155 1.097514 5.251936 2.153267 6.660562 2.759314 7.825604 4.165818 5.173869 9.817412 10.660401 2.592209 3.108267 3.051309 2.476374 4.744395 4.425041 1.756571 0.000000 3.658952 11.479825 10.290608 2.809722 4.221995 2.155532 5.267825 1.096866 6.685285 2.159161 7.787439 2.815354 9.148180 10.291223 4.912386 6.052091 2.581237 3.159349 4.739696 4.394161 3.058966 2.478473 5.411077 5.172838 0.000000 2.964035 11.400317 10.164549 2.742646 4.184321 2.147893 5.184943 1.096046 6.598753 2.164772 7.691069 2.881526 9.068070 10.193113 4.623807 5.502251 3.037587 2.521955 4.391442 4.721516 2.518206 3.052605 5.022339 5.372001 1.760898 0.000000 9.899440 5.030200 4.772970 4.252189 2.809738 5.288032 2.151901 6.681966 1.097031 7.826602 2.156872 9.215177 2.739692 4.164923 11.514399 12.465460 4.471485 4.740111 3.085914 2.630172 5.445416 5.198847 3.049654 2.510584 6.829869 6.973554 0.000000 9.615762 5.081129 4.731350 4.241676 2.847439 5.277557 2.157535 6.657501 1.096775 7.784208 2.159990 9.184136 2.793668 4.176776 11.338342 12.153757 4.784254 4.378449 2.611433 3.224631 5.148901 5.485020 2.482566 3.057554 7.032896 6.727423 1.761033 0.000000 3.001412 12.674999 11.793404 4.201906 5.234829 2.797069 6.607900 2.158578 7.770157 1.097842 9.111570 2.156947 10.297519 11.601717 4.505173 5.658285 4.741341 4.349751 5.091080 5.470494 2.546675 3.168663 6.661176 6.985675 3.061840 2.498774 7.935924 7.689106 0.000000 3.744159 12.683546 11.849751 4.199970 5.203385 2.747083 6.618543 2.146635 7.780895 1.097904 9.135671 2.134451 10.304920 11.628943 4.873051 6.262604 4.429122 4.711801 5.325844 5.123416 3.017262 2.550307 6.910846 6.786617 2.511574 3.056468 7.742926 7.890408 1.752551 0.000000 10.716740 4.017545 2.782426 5.205776 4.205127 6.615755 2.766528 7.725468 2.161755 9.113802 1.097300 10.315323 2.154714 2.773345 12.260864 13.024373 5.100458 5.351168 4.738974 4.404437 6.956549 6.763772 3.084743 2.510118 7.681665 7.775824 2.528256 3.065248 9.348426 9.218329 0.000000 10.514007 4.020177 2.696249 5.245199 4.258751 6.645526 2.813116 7.753883 2.156967 9.119820 1.097187 10.337283 2.161105 2.743117 12.157357 12.793264 5.432401 5.092886 4.460179 4.798193 6.757262 7.014953 2.592696 3.110754 7.917181 7.613239 3.059816 2.486320 9.177099 9.377639 1.758293 0.000000 2.399092 14.779917 13.770651 6.039413 7.264923 4.707821 8.582042 3.520157 9.858288 2.150070 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14.044082 14.974162 2.172953 1.095390 7.935045 7.522142 9.657873 9.991744 7.621770 8.053303 9.839872 10.243583 5.924327 5.319641 12.184550 11.855952 5.952453 6.563586 12.541276 12.294300 4.893716 4.561303 14.207473 14.430984 2.503389 3.070234 0.000000 2.956965 16.895517 15.480505 8.474307 9.886364 7.659277 10.823306 6.277726 12.228735 5.679496 13.224881 4.493594 14.627102 15.652822 2.173086 1.095328 8.645885 8.060455 9.912718 10.411619 7.681675 8.312778 10.450376 10.989498 6.533534 5.735527 12.682371 12.234002 5.675135 6.542037 13.314233 12.952005 4.558685 4.893019 14.671349 15.009428 3.070274 2.503579 1.778444 0.000000 3.712208 17.729381 16.241739 9.185395 10.667707 8.388329 11.585762 6.895040 13.051616 6.305009 14.015151 4.893476 15.458576 16.459390 2.151953 1.095104 9.161668 8.879884 10.846805 11.094555 8.606930 8.918754 11.289239 11.598900 6.884125 6.495924 13.437476 13.185055 6.566522 7.024218 13.978172 13.803449 4.927950 4.924868 15.609649 15.777160 2.476277 2.476369 1.767085 1.767106 0.000000 15.077637 0.980947 2.398901 9.583860 8.351698 10.897762 7.025074 12.141026 5.770110 13.449621 4.466674 14.744333 3.256370 1.948022 16.707896 17.394930 9.662606 9.627728 8.489981 8.487676 10.992188 11.015760 7.148244 7.092134 12.227916 12.138198 5.926272 5.957827 13.510284 13.530246 4.638388 4.626190 15.591866 14.828849 3.545108 3.527008 16.667754 17.359808 16.888955 17.573222 18.391421 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6551237 0.0671733 0.0651799</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.90934 -9.90797 -9.89048 -9.88764 -9.88449 -9.88439 -9.88003 -9.87950 -9.87936 -9.87892 -9.87879 -7.66058 -5.68380 -5.67888 -5.66899 -1.03538 -0.94802 -0.75164 -0.73972 -0.72606 -0.70752 -0.68392 -0.65520 -0.62538 -0.59635 -0.56627 -0.53835 -0.52456 -0.51439 -0.51079 -0.50241 -0.44504 -0.44212 -0.43037 -0.41728 -0.41197 -0.41174 -0.39968 -0.39325 -0.38133 -0.37611 -0.36251 -0.35984 -0.35278 -0.33744 -0.33605 -0.33237 -0.32160 -0.31178 -0.30995 -0.30434 -0.29775 -0.29266 -0.28408 -0.28105 -0.27898 -0.27466 -0.27330 -0.27062 -0.26183 -0.25481 -0.22926 -0.17358</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.03719 0.02592 0.04038 0.06850 0.08422 0.08692 0.09333 0.09754 0.10229 0.11388 0.11789 0.13086 0.14065 0.14461 0.14774 0.15155 0.15811 0.16017 0.16279 0.16849 0.17060 0.17407 0.17564 0.18468 0.18584 0.18914 0.19429 0.19923 0.20280 0.20439 0.20527 0.20643 0.20798 0.22284 0.22521 0.23300 0.23431 0.24449 0.24753 0.25208 0.25758 0.27290 0.27526 0.27562 0.28187 0.28948 0.29483 0.30106 0.30440 0.30566 0.30942 0.31575 0.31984 0.32435 0.33792 0.34398 0.34753 0.37025 0.37593 0.38520 0.38652 0.39915 0.40465 0.41566 0.43883 0.44705 0.45040 0.45943 0.46437 0.48235 0.49710 0.50706 0.51521 0.52304 0.53297 0.53653 0.54916 0.55759 0.56767 0.59547 0.61495 0.62849 0.65402 0.65755 0.68341 0.72156 0.76896 0.77943 0.80247 0.80880 0.83295 0.85207 0.87832 0.89252 0.89599 0.90681 0.91556 0.93827 0.95417 0.96609 0.98141 0.99318 1.00008 1.01566 1.02263 1.03313 1.04701 1.05111 1.05552 1.06820 1.09285 1.09338 1.11225 1.13401 1.13529 1.14995 1.16423 1.17932 1.18485 1.19000 1.19764 1.21282 1.22266 1.26428 1.30123 1.33336 1.35336 1.40817 1.47690 1.55453 1.58171 1.68358 5.17064 5.18336 5.32079 7.39729 22.40272 22.49584 22.52822 22.55030 22.57845 22.60685 22.63570 22.64641 22.66516 22.68315 22.69637 22.70413 22.70730 41.45754 41.52961 191.64219</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="220">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="220">-88.05674 -18.81168 -18.75976 -10.03278 -9.91090 -9.90934 -9.90797 -9.89048 -9.88764 -9.88449 -9.88439 -9.88003 -9.87950 -9.87936 -9.87892 -9.87879 -7.66058 -5.68380 -5.67888 -5.66899 -1.03538 -0.94802 -0.75164 -0.73972 -0.72606 -0.70752 -0.68392 -0.65520 -0.62538 -0.59635 -0.56627 -0.53835 -0.52456 -0.51439 -0.51079 -0.50241 -0.44504 -0.44212 -0.43037 -0.41728 -0.41197 -0.41174 -0.39968 -0.39325 -0.38133 -0.37611 -0.36251 -0.35984 -0.35278 -0.33744 -0.33605 -0.33237 -0.32160 -0.31178 -0.30995 -0.30434 -0.29775 -0.29266 -0.28408 -0.28105 -0.27898 -0.27466 -0.27330 -0.27062 -0.26183 -0.25481 -0.22926 -0.17358 -0.03719 0.02592 0.04038 0.06850 0.08422 0.08692 0.09333 0.09754 0.10229 0.11388 0.11789 0.13086 0.14065 0.14461 0.14774 0.15155 0.15811 0.16017 0.16279 0.16849 0.17060 0.17407 0.17564 0.18468 0.18584 0.18914 0.19429 0.19923 0.20280 0.20439 0.20527 0.20643 0.20798 0.22284 0.22521 0.23300 0.23431 0.24449 0.24753 0.25208 0.25758 0.27290 0.27526 0.27562 0.28187 0.28948 0.29483 0.30106 0.30440 0.30566 0.30942 0.31575 0.31984 0.32435 0.33792 0.34398 0.34753 0.37025 0.37593 0.38520 0.38652 0.39915 0.40465 0.41566 0.43883 0.44705 0.45040 0.45943 0.46437 0.48235 0.49710 0.50706 0.51521 0.52304 0.53297 0.53653 0.54916 0.55759 0.56767 0.59547 0.61495 0.62849 0.65402 0.65755 0.68341 0.72156 0.76896 0.77943 0.80247 0.80880 0.83295 0.85207 0.87832 0.89252 0.89599 0.90681 0.91556 0.93827 0.95417 0.96609 0.98141 0.99318 1.00008 1.01566 1.02263 1.03313 1.04701 1.05111 1.05552 1.06820 1.09285 1.09338 1.11225 1.13401 1.13529 1.14995 1.16423 1.17932 1.18485 1.19000 1.19764 1.21282 1.22266 1.26428 1.30123 1.33336 1.35336 1.40817 1.47690 1.55453 1.58171 1.68358 5.17064 5.18336 5.32079 7.39729 22.40272 22.49584 22.52822 22.55030 22.57845 22.60685 22.63570 22.64641 22.66516 22.68315 22.69637 22.70413 22.70730 41.45754 41.52961 191.64219</array>
                     <matrix cols="220"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">0.74100 1.22743 0.97659 1.00963 1.06231 0.87078 1.79482 1.79725 1.80558 0.21143 0.21124 0.21014 0.65477 0.68401 0.78809 0.45354 0.52398 0.76754 1.13229 0.85944 0.95182 0.86631 1.00296 1.21374 1.26265 0.18713 0.41871 0.49948 1.13248 0.85922 0.97493 0.83950 1.31097 1.06995 1.01854 0.44866 0.21248 0.35156 1.17427 0.81419 0.72507 0.60474 0.86477 0.89010 0.91845 0.04806 0.14938 0.20257 1.17426 0.81419 0.72506 0.60375 0.86651 0.88893 0.91820 0.05015 0.15149 0.20495 1.17427 0.81420 0.72501 0.60402 0.86677 0.88976 0.91683 0.04226 0.15143 0.19733 1.17426 0.81419 0.72470 0.60495 0.86447 0.89120 0.91731 0.04530 0.15236 0.19727 1.17426 0.81422 0.72524 0.60262 0.85989 0.89894 0.91664 0.03617 0.14685 0.18926 1.17426 0.81420 0.72415 0.60776 0.86785 0.89121 0.91523 0.04933 0.14642 0.19204 1.17426 0.81420 0.72277 0.61063 0.85274 0.89550 0.92373 0.03254 0.16350 0.19789 1.17425 0.81424 0.72447 0.60453 0.84830 0.90065 0.92981 0.03898 0.12710 0.21586 1.17426 0.81418 0.71535 0.77550 0.91171 0.85049 0.91817 0.15775 0.14475 0.24437 1.17420 0.81417 0.72892 0.61786 0.86846 0.90328 0.93619 0.07549 0.16025 0.22214 1.17460 0.81394 0.80937 0.20727 0.85087 0.87598 0.73095 0.09355 0.11413 0.17500 1.17423 0.81427 0.71976 0.73677 0.84559 0.91907 0.92527 0.12314 0.13729 0.22156 1.17420 0.81437 0.72410 0.67441 0.91750 0.88218 0.92797 0.20355 0.14144 0.21021 0.51921 0.28203 0.51875 0.28019 0.51920 0.28518 0.51944 0.28081 0.51904 0.28395 0.51956 0.28606 0.51882 0.28295 0.51890 0.28350 0.51867 0.28931 0.51757 0.26625 0.51925 0.29000 0.51926 0.28357 0.51665 0.26544 0.51772 0.27608 0.51664 0.26529 0.51601 0.26103 0.51643 0.22120 0.51556 0.23492 0.51164 0.23794 0.51177 0.23906 0.51570 0.23428 0.51571 0.23568 0.51255 0.25686 0.51263 0.25704 0.51390 0.26629 0.47818 0.14390</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6332 2.3157 -0.6690</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4922</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.1619 -113.6056 -107.7763</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7897 9.5669 -2.2789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6860 -10.7576 -4.9284 2.7897 9.5669 -2.2789</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">209.8183 19.5191 -10.8445 22.5350 22.2290 -38.7358 74.3773 3.7866 -0.5950 -17.1941</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15664.1085 -892.7764 -234.3021 -258.7593 354.4794 -74.6005 -7.2706 61.7558 9.5609 -3558.4453 -3294.5358 -185.2775 -81.2767 36.6577 -51.4148</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-6.156225"
                                 y3="-0.645818"
                                 z3="0.467294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.22988"
                                 y3="0.053793"
                                 z3="0.436672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.040691"
                                 y3="-1.659329"
                                 z3="-0.582032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.617859"
                                 y3="0.307799"
                                 z3="-0.327925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.733085"
                                 y3="0.889022"
                                 z3="0.145964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.827754"
                                 y3="1.192928"
                                 z3="0.046529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.945532"
                                 y3="0.010625"
                                 z3="-0.235672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.181439"
                                 y3="0.598964"
                                 z3="-0.401887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.293852"
                                 y3="0.587526"
                                 z3="0.2507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.380134"
                                 y3="1.504987"
                                 z3="-0.038764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.50081"
                                 y3="-0.294683"
                                 z3="-0.136082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.748254"
                                 y3="0.952866"
                                 z3="-0.476766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.834541"
                                 y3="0.297245"
                                 z3="0.35682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.036899"
                                 y3="-0.556003"
                                 z3="0.005693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.928338"
                                 y3="-0.894627"
                                 z3="-0.160979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.520741"
                                 y3="-2.166002"
                                 z3="0.46439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.591994"
                                 y3="0.168648"
                                 z3="-1.429032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.755487"
                                 y3="-0.703198"
                                 z3="0.109077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.707553"
                                 y3="1.019449"
                                 z3="1.248276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.866409"
                                 y3="1.904291"
                                 z3="-0.283608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.842908"
                                 y3="1.345047"
                                 z3="1.146197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.697964"
                                 y3="2.199642"
                                 z3="-0.40452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.80858"
                                 y3="-1.006495"
                                 z3="0.186951">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="1.976055"
                                 y3="-0.113362"
                                 z3="-1.338278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.168522"
                                 y3="0.43365"
                                 z3="-1.499598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.319486"
                                 y3="-0.398844"
                                 z3="0.060042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.427796"
                                 y3="1.606294"
                                 z3="-0.170491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.261075"
                                 y3="0.708885"
                                 z3="1.353999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.393525"
                                 y3="1.686363"
                                 z3="1.0547">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.242181"
                                 y3="2.49612"
                                 z3="-0.519631">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.53797"
                                 y3="-0.419538"
                                 z3="-1.235398">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="4.373361"
                                 y3="-1.311596"
                                 z3="0.281769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.552968"
                                 y3="1.677096"
                                 z3="-0.25466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.757251"
                                 y3="0.72406"
                                 z3="-1.558534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.827056"
                                 y3="0.430993"
                                 z3="1.457051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.002645"
                                 y3="1.309035"
                                 z3="-0.061801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.891593"
                                 y3="-0.970933"
                                 z3="-1.262254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.516087"
                                 y3="-0.001227"
                                 z3="0.116536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.926803"
                                 y3="-3.056836"
                                 z3="0.193099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.546318"
                                 y3="-2.09272"
                                 z3="1.566245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.555612"
                                 y3="-2.322086"
                                 z3="0.107234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.998254"
                                 y3="-0.532129"
                                 z3="0.195474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.2028999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h14H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,5,4,7,6,9,8,11,10,13,12,14,2,3,1/CRV:13.3,15.1/rA:42SOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 14.403139 0.000000 13.277308 2.320931 0.000000 5.675849 8.884346 7.911230 0.000000 7.065521 7.548779 6.841782 1.545134 0.000000 4.721620 10.129454 9.337012 1.545159 2.580725 0.000000 8.158649 6.320359 5.373022 2.582207 1.545075 3.964236 0.000000 3.339807 11.455069 10.470162 2.581122 3.963303 1.544776 5.163294 0.000000 9.532681 4.968282 4.447540 3.964156 2.580581 5.161303 1.545102 6.508102 0.000000 2.834882 12.702144 11.863527 3.958735 5.153498 2.572799 6.502764 1.545835 7.734053 0.000000 10.679876 3.788858 2.917555 5.157573 3.959351 6.503619 2.575379 7.738618 1.544228 9.061978 0.000000 1.900916 14.036771 13.053420 5.172931 6.511499 3.962548 7.755017 2.592179 9.078676 1.538973 10.330332 0.000000 12.028303 2.409002 2.482826 6.488641 5.139992 7.720706 3.944312 9.052877 2.559420 10.293431 1.540185 11.631245 0.000000 13.201503 1.407408 1.250106 7.710562 6.468837 9.035624 5.128484 10.291477 3.921491 11.601650 2.553456 12.882918 1.515581 0.000000 1.896580 16.197058 14.994461 7.410587 8.848494 6.451206 9.915561 4.982157 11.327126 4.285187 12.443643 2.875015 13.824092 14.969995 0.000000 2.811032 16.897087 15.604803 8.318834 9.750275 7.500206 10.713107 6.074834 12.133103 5.556433 13.169024 4.277826 14.565483 15.647449 1.535716 0.000000 5.934651 9.017733 7.894098 1.110166 2.180685 2.180260 2.808579 2.818763 4.254028 4.250724 5.274755 5.301776 6.671294 7.796381 7.520668 8.479426 0.000000 5.412909 9.023147 7.884936 1.109967 2.179993 2.179211 2.814942 2.800349 4.252431 4.246881 5.277845 5.292776 6.670138 7.794462 7.180484 7.909817 1.775563 0.000000 7.105948 7.627359 7.115794 2.178892 1.110295 2.811063 2.180005 4.245481 2.805470 5.270368 4.246432 6.682638 5.253788 6.639780 8.957024 9.794028 3.095265 2.530963 0.000000 7.508948 7.626523 7.135139 2.180322 1.110441 2.805984 2.180086 4.254756 2.812798 5.267410 4.250426 6.685528 5.260711 6.649187 9.230198 10.258917 2.539959 3.095763 1.776190 0.000000 4.798871 10.179971 9.535795 2.179372 2.800743 1.110244 4.247649 2.178273 5.268971 2.804858 6.676504 4.247299 7.788725 9.152361 6.614930 7.575340 3.095239 2.540355 2.573185 3.114080 0.000000 5.360298 10.191877 9.554437 2.179809 2.816160 1.110749 4.253865 2.182402 5.286441 2.794702 6.687190 4.238457 7.806241 9.168407 6.960701 8.146418 2.529374 3.094919 3.148191 2.584156 1.776532 0.000000 7.977895 6.513038 5.328463 2.807146 2.179760 4.252071 1.109909 5.274895 2.179679 6.682714 2.803414 7.834880 4.235205 5.250821 9.743774 10.397899 3.123318 2.583117 2.538330 3.095446 4.447838 4.788006 0.000000 8.347310 6.502978 5.349062 2.815418 2.180075 4.253592 1.109975 5.289989 2.180065 6.686473 2.802239 7.844998 4.234368 5.254934 10.004669 10.846459 2.585080 3.147073 3.095581 2.532699 4.783728 4.440755 1.775404 0.000000 3.736347 11.567929 10.461860 2.809722 4.258846 2.182811 5.284884 1.110164 6.696976 2.179404 7.823573 2.823258 9.193478 10.363200 5.119772 6.265915 2.591081 3.114963 4.787267 4.463416 3.096470 2.545675 5.448853 5.176091 0.000000 2.876446 11.564367 10.456306 2.819335 4.253153 2.181555 5.289189 1.108177 6.689208 2.181584 7.823448 2.830936 9.185251 10.357719 4.640708 5.508121 3.158892 2.582465 4.431760 4.790015 2.530053 3.097948 5.165501 5.484482 1.774349 0.000000 9.865711 5.083199 4.887399 4.251847 2.806438 5.276247 2.178880 6.689563 1.110509 7.809698 2.183176 9.204383 2.789998 4.210961 11.628262 12.545949 4.450783 4.786624 3.123622 2.581143 5.438956 5.165293 3.094559 2.535448 6.830302 7.042694 0.000000 9.555471 5.095061 4.862319 4.246866 2.807585 5.276359 2.178366 6.678414 1.110437 7.807794 2.182757 9.196697 2.790437 4.204130 11.404796 12.160081 4.783645 4.435829 2.574511 3.137703 5.147672 5.468713 2.532641 3.094467 7.039779 6.797438 1.776854 0.000000 2.981816 12.743531 12.025550 4.250617 5.267227 2.800547 6.682574 2.184774 7.807024 1.108485 9.189760 2.172257 10.345532 11.695435 4.542497 5.676539 4.787904 4.454157 5.148130 5.431893 2.574979 3.107865 6.816933 7.038246 3.097476 2.547743 7.917106 7.722561 0.000000 3.809116 12.744872 12.023928 4.238067 5.270583 2.801482 6.674287 2.176749 7.812037 1.110230 9.185618 2.156786 10.351017 11.696540 5.021309 6.403886 4.423573 4.773671 5.459480 5.148171 3.139501 2.564018 7.027039 6.793087 2.523263 3.093251 7.729310 7.937478 1.776832 0.000000 10.831259 4.080449 2.868377 5.285366 4.254132 6.690727 2.811624 7.830796 2.184146 9.201538 1.107008 10.405067 2.174864 2.793488 12.521538 13.284176 5.167203 5.468891 4.786587 4.448195 7.035720 6.814495 3.133236 2.582196 7.758076 7.963554 2.543719 3.099802 9.457852 9.279247 0.000000 10.552245 4.094022 2.825194 5.282655 4.255911 6.691922 2.812538 7.822572 2.184713 9.201063 1.106777 10.399532 2.174638 2.782368 12.316724 12.923669 5.456438 5.167694 4.450400 4.791690 6.815203 7.047041 2.584605 3.131677 7.943497 7.749979 3.100438 2.543462 9.297498 9.453492 1.767671 0.000000 2.464660 14.887768 14.000945 6.091458 7.339490 4.759493 8.660368 3.542774 9.919799 2.190306 11.228890 1.105172 12.479114 13.774578 2.917906 4.377050 6.260014 6.277649 7.443552 7.422911 4.925172 4.885342 8.792733 8.782038 3.814512 3.855382 9.981370 9.992030 2.525412 2.465917 11.329899 11.340401 0.000000 2.477847 14.144608 13.054555 5.301039 6.712450 4.270481 7.848045 2.826356 9.231166 2.194539 10.406201 1.105737 11.756717 12.952823 3.047445 4.481245 5.196646 5.462200 7.054015 6.847719 4.798258 4.470671 7.955082 7.781632 2.605634 3.134230 9.331135 9.476987 3.100769 2.552441 10.363580 10.495709 1.800425 0.000000 12.072207 2.637616 3.162313 6.688665 5.279894 7.820885 4.255379 9.199829 2.810144 10.371965 2.196271 11.747332 1.108356 2.131742 13.913524 14.614685 7.042904 6.814198 5.157439 5.459718 7.730490 7.951069 4.452828 4.789614 9.469012 9.289752 3.128366 2.583041 10.305247 10.467165 3.103938 2.555608 12.559766 11.973964 0.000000 12.326375 2.604743 3.187377 6.701072 5.290353 7.832009 4.263363 9.217769 2.820601 10.384653 2.198394 11.763616 1.107801 2.133683 14.104546 14.942606 6.830744 7.053412 5.462432 5.175369 7.938089 7.759511 4.797263 4.457133 9.324368 9.478070 2.594228 3.143385 10.462757 10.323528 2.551581 3.104885 12.562486 11.869185 1.763151 0.000000 2.471546 16.243100 14.963612 7.444147 8.934628 6.570034 9.939132 5.038884 11.394384 4.467376 12.461830 2.985280 13.879353 14.987986 1.104527 2.192103 7.389898 7.271605 9.176584 9.269696 6.910209 7.010655 9.807895 9.905134 4.933213 4.793737 11.660301 11.577935 4.966486 5.088237 12.441816 12.366453 3.133564 2.741568 14.055651 14.131142 0.000000 2.471331 16.749117 15.660481 7.916758 9.291964 6.794461 10.467553 5.393279 11.825367 4.404419 13.022655 2.987173 14.355743 15.563272 1.104820 2.192550 8.075202 7.792287 9.348698 9.582398 6.885055 7.183462 10.373730 10.593116 5.603344 5.212098 12.054993 11.863268 4.552322 4.990764 13.130541 12.956939 2.609290 3.308033 14.412132 14.578826 1.797606 0.000000 3.003853 16.455204 15.052566 8.063057 9.516600 7.435077 10.346794 6.019747 11.797787 5.782979 12.735125 4.612212 14.165142 15.172398 2.191009 1.104512 8.175235 7.548141 9.606331 10.107453 7.569593 8.172279 9.948950 10.443933 6.139215 5.320714 12.280224 11.861575 5.976984 6.702219 12.820550 12.423677 4.949547 4.697909 14.245391 14.599839 2.543675 3.112855 0.000000 3.002292 16.950642 15.740323 8.497695 9.849634 7.631783 10.851261 6.316694 12.210815 5.733815 13.280000 4.612878 14.628184 15.736374 2.191034 1.104585 8.795268 8.046810 9.768358 10.392184 7.545223 8.319149 10.502678 11.093892 6.686003 5.697161 12.652208 12.137074 5.638159 6.628267 13.485078 13.006850 4.636879 5.047513 14.593660 15.029796 3.112471 2.544978 1.788532 0.000000 3.807276 17.946506 16.623827 9.326794 10.778219 8.489923 11.740334 7.030065 13.175552 6.438430 14.203963 5.055922 15.613457 16.686545 2.181193 1.105840 9.429227 8.947793 10.853589 11.253158 8.603088 9.080229 11.440367 11.829933 7.139392 6.526129 13.567542 13.229085 6.603976 7.200044 14.284657 13.966670 5.014010 5.146002 15.685278 15.977264 2.543634 2.543047 1.788924 1.788854 0.000000 15.157343 0.995932 2.388964 9.666905 8.386605 10.963597 7.086703 12.246679 5.813508 13.534621 4.515896 14.836327 3.274595 1.970660 16.934224 17.597074 9.752075 9.755624 8.500089 8.502503 11.043480 11.055842 7.205311 7.199933 12.322192 12.319205 5.978025 5.983102 13.601460 13.601131 4.685532 4.690911 15.713809 14.912393 3.546220 3.525585 16.958315 17.522564 17.112326 17.667101 18.640217 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6539925 0.0657907 0.0640752</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= 200 200 200 200 200 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11628 NPrTT= 56358 LenC2= 8456 LenP2D= 25919.</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= 220 RedAO= T EigKep= 1.27D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 199 199 199 199 199 MxSgAt= 42 MxSgA2= 42.</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">-1058.03977797479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.10539641199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065618437206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.39746649197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292070079980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1057.33378025218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.063686239789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.41160525342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.077825001238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.52774839980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116143146373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.52993259937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002184199569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016489507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232295705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53018392949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019034422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016073499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023194505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016061797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016085836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016095358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016098052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016098116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016098116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.53016098117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1058.53016098</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.054977184786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.684336731093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470858521412e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063939.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166914 IEndB=      166914 NGot=  2818572288 MDV=  2522905170</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2522905170 LenY=  2522856329</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=  24310 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">-2.49107673e-01 9.11074772e-01 -2.63222921e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023250048 -0.018555968 0.024738092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020318594 0.023725832 0.008456877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001453515 -0.043276003 -0.013849975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249309 0.002615940 0.000256002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004036293 -0.000522401 0.001904296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000492137 -0.000981609 -0.000865209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362553 -0.003709159 -0.001117469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002356976 -0.001709453 0.000885007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001847341 0.002741492 -0.001650355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002844420 0.000421858 0.002989797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004169765 -0.001804653 -0.000068971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007239237 0.017569874 -0.010117899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000979653 -0.001485646 -0.000633015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025049575 0.018515878 0.004746209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018874932 -0.002096922 -0.008782263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003723624 -0.005085168 0.001242649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345540 -0.003259020 -0.007840958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000626725 -0.007319835 0.003508144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411859 0.003657768 0.008039426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523539 0.007669075 -0.003766937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115625 0.002902907 0.007942480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001238446 0.008026623 -0.003421132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001769540 -0.007648197 0.003229827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000495837 -0.003179642 -0.007830558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000523183 -0.002831721 -0.007986128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001763799 -0.007543949 0.002377127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373519 0.008485215 -0.003114217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059554 0.002920684 0.008189007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187986 0.001056940 0.007389435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162135 0.007275937 -0.003298952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130092 -0.002738286 -0.005613465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000424564 -0.005959847 0.001896780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005603996 0.005088284 0.001103576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953347 -0.000906197 -0.008202924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001958307 0.006390198 0.005861197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002531102 0.008434458 0.000147365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470018 0.001383834 -0.007758534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004178647 0.006768960 0.000350725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003890841 -0.004740194 -0.000501577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220930 -0.000372184 0.006174212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006413320 -0.001272824 -0.002669003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008006537 -0.008652881 -0.002338687</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043276003</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008171250</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">-1058.54256863420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54269504388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126409674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54269343947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001604410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264375185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049687620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264266770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001084152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264400239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001334693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264400270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264401909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264402000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264402006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54264402007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1058.54264402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.053949111595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.655661136715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.457193112977e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301063939.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166914 IEndB=      166914 NGot=  2818572288 MDV=  2522905170</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2522905170 LenY=  2522856329</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=  24310 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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="220">-88.059504 -18.808628 -18.767019 -10.037471 -9.919290 -9.917006 -9.916552 -9.895384 -9.895346 -9.891507 -9.889783 -9.886735 -9.885343 -9.884643 -9.884304 -9.883972 -7.660385 -5.683781 -5.679433 -5.669011 -1.014634 -0.934824 -0.738178 -0.734231 -0.718000 -0.702095 -0.679169 -0.648740 -0.618780 -0.589887 -0.558176 -0.534080 -0.521606 -0.514977 -0.508738 -0.502509 -0.441837 -0.438178 -0.424912 -0.410774 -0.409814 -0.405083 -0.392657 -0.389879 -0.377016 -0.372203 -0.360004 -0.358225 -0.350531 -0.337520 -0.335531 -0.332764 -0.321830 -0.310794 -0.309579 -0.304579 -0.298853 -0.290638 -0.284953 -0.281911 -0.277410 -0.276246 -0.273909 -0.271071 -0.260206 -0.253788 -0.232571 -0.174639 -0.050166 0.008173 0.038603 0.039162 0.080351 0.083775 0.087509 0.094254 0.099367 0.108880 0.112956 0.124367 0.134213 0.136618 0.139447 0.144919 0.149819 0.154626 0.155744 0.162518 0.165227 0.167525 0.170380 0.175948 0.177222 0.183004 0.186966 0.192188 0.193409 0.195436 0.197972 0.199643 0.201973 0.216389 0.222134 0.223139 0.235443 0.237625 0.243942 0.245827 0.247113 0.267128 0.270545 0.275579 0.277666 0.286339 0.294025 0.296847 0.301129 0.304269 0.309772 0.313830 0.319397 0.323917 0.330903 0.339654 0.343090 0.369795 0.371157 0.378848 0.384111 0.387842 0.396709 0.414538 0.431705 0.438887 0.439840 0.458522 0.461632 0.474010 0.487777 0.498452 0.503912 0.511263 0.518108 0.537297 0.542479 0.553763 0.566827 0.584704 0.612442 0.624895 0.651372 0.655378 0.681080 0.716947 0.771445 0.773827 0.796351 0.805283 0.829769 0.842897 0.864324 0.882399 0.889957 0.902003 0.911482 0.932959 0.950410 0.960137 0.975535 0.984856 0.988591 1.007491 1.019831 1.026614 1.032258 1.042108 1.051209 1.059560 1.082796 1.086677 1.094131 1.117480 1.125873 1.137811 1.150913 1.163321 1.174307 1.175628 1.185339 1.203059 1.211504 1.247546 1.288249 1.308540 1.331477 1.396668 1.468825 1.551780 1.567157 1.678651 5.168777 5.181295 5.317277 7.376822 22.391041 22.488959 22.519467 22.543260 22.572862 22.601094 22.627731 22.633020 22.653781 22.670365 22.683629 22.692114 22.694516 41.452972 41.522387 191.611556</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">121.096398 29.116243 29.117234 15.957871 15.958625 15.957888 15.955908 15.958021 15.958119 15.958099 15.957543 15.958098 15.958098 15.958393 15.957871 15.957964 18.392837 17.452901 17.459794 17.473716 2.510496 2.858893 1.375964 1.449406 1.439915 1.406819 1.419957 1.521155 1.646712 1.621826 1.607759 1.563386 1.616418 1.223338 1.253021 1.437725 1.645786 0.938280 0.886901 0.984674 2.216324 0.933393 1.077105 1.036966 1.137134 1.162073 1.261723 1.300435 1.267198 1.806705 1.259999 1.395235 1.228521 1.112799 1.269233 1.397203 1.196959 1.250045 1.194287 1.383271 1.279321 1.468709 1.865989 1.021238 1.589857 1.638839 2.429880 1.824063 2.264691 1.684987 2.214805 1.558317 1.097750 0.962032 1.052704 1.050841 1.040534 1.044386 1.075979 1.106172 1.169757 1.289453 1.670285 1.416200 1.135691 1.165703 1.348501 1.402528 1.085787 1.195748 1.143930 1.208072 1.193550 1.109021 1.201558 1.501316 1.184230 1.158279 1.184391 1.176315 1.100443 1.404074 1.386694 1.536189 1.595407 1.332992 1.433282 1.519425 1.577377 1.434264 1.412013 1.453567 1.318492 1.534613 1.299027 1.583020 1.202290 1.099661 1.085732 1.381494 1.241646 1.412077 1.817641 1.599214 1.608568 1.644076 1.701075 1.557712 1.591985 2.118379 1.954844 1.586856 2.442053 2.393046 2.086792 2.245499 1.456569 2.351441 2.372151 2.951560 3.047003 2.440046 1.877586 2.178536 2.151387 1.506949 1.656641 2.318516 2.592461 2.404494 2.607438 2.554968 2.124165 2.455164 2.644044 2.605875 2.584598 2.587560 2.344955 3.062782 2.742189 2.982697 2.949300 3.040624 3.035936 3.024102 3.097571 3.073819 2.517267 3.070549 3.017139 3.100016 3.008860 2.986865 2.660973 2.667831 2.559676 2.629508 2.634238 2.581959 2.569671 2.637285 2.589297 2.624612 2.549423 2.654486 2.552737 2.557848 2.585656 2.688809 2.631334 2.685205 2.629606 2.866487 2.749067 2.795156 2.846207 3.334823 4.297578 5.154275 13.855989 13.871257 13.868320 29.704001 57.404819 57.413390 57.410177 57.414707 57.413834 57.409874 57.393659 57.389680 57.392703 57.381630 57.377176 57.375803 57.370996 105.854767 105.843188 495.120247</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.053949111595D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1592.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T18:13:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.209883 -0.394530 -0.218296 -0.391601 -0.397502 -0.381874 -0.386021 -0.364086 -0.382448 -0.387769 -0.378189 -0.706518 -0.500949 0.154325 -0.616953 -0.669923 0.198769 0.201057 0.195628 0.199750 0.197001 0.194378 0.198230 0.197602 0.192013 0.216183 0.190752 0.197166 0.217917 0.206203 0.218068 0.222953 0.262369 0.249526 0.250421 0.249166 0.250025 0.248610 0.230592 0.230333 0.219817 0.377922</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.91701 -9.91655 -9.89538 -9.89535 -9.89151 -9.88978 -9.88674 -9.88534 -9.88464 -9.88430 -9.88397 -7.66038 -5.68378 -5.67943 -5.66901 -1.01463 -0.93482 -0.73818 -0.73423 -0.71800 -0.70210 -0.67917 -0.64874 -0.61878 -0.58989 -0.55818 -0.53408 -0.52161 -0.51498 -0.50874 -0.50251 -0.44184 -0.43818 -0.42491 -0.41077 -0.40981 -0.40508 -0.39266 -0.38988 -0.37702 -0.37220 -0.36000 -0.35822 -0.35053 -0.33752 -0.33553 -0.33276 -0.32183 -0.31079 -0.30958 -0.30458 -0.29885 -0.29064 -0.28495 -0.28191 -0.27741 -0.27625 -0.27391 -0.27107 -0.26021 -0.25379 -0.23257 -0.17464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.05017 0.00817 0.03860 0.03916 0.08035 0.08377 0.08751 0.09425 0.09937 0.10888 0.11296 0.12437 0.13421 0.13662 0.13945 0.14492 0.14982 0.15463 0.15574 0.16252 0.16523 0.16752 0.17038 0.17595 0.17722 0.18300 0.18697 0.19219 0.19341 0.19544 0.19797 0.19964 0.20197 0.21639 0.22213 0.22314 0.23544 0.23763 0.24394 0.24583 0.24711 0.26713 0.27055 0.27558 0.27767 0.28634 0.29403 0.29685 0.30113 0.30427 0.30977 0.31383 0.31940 0.32392 0.33090 0.33965 0.34309 0.36980 0.37116 0.37885 0.38411 0.38784 0.39671 0.41454 0.43170 0.43889 0.43984 0.45852 0.46163 0.47401 0.48778 0.49845 0.50391 0.51126 0.51811 0.53730 0.54248 0.55376 0.56683 0.58470 0.61244 0.62489 0.65137 0.65538 0.68108 0.71695 0.77144 0.77383 0.79635 0.80528 0.82977 0.84290 0.86432 0.88240 0.88996 0.90200 0.91148 0.93296 0.95041 0.96014 0.97553 0.98486 0.98859 1.00749 1.01983 1.02661 1.03226 1.04211 1.05121 1.05956 1.08280 1.08668 1.09413 1.11748 1.12587 1.13781 1.15091 1.16332 1.17431 1.17563 1.18534 1.20306 1.21150 1.24755 1.28825 1.30854 1.33148 1.39667 1.46882 1.55178 1.56716 1.67865 5.16878 5.18130 5.31728 7.37682 22.39104 22.48896 22.51947 22.54326 22.57286 22.60109 22.62773 22.63302 22.65378 22.67037 22.68363 22.69211 22.69452 41.45297 41.52239 191.61156</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">0.74104 1.22736 0.97752 1.00929 1.06592 0.88730 1.79278 1.79742 1.80486 0.21214 0.21162 0.21065 0.62259 0.67984 0.77307 0.46923 0.58897 0.79620 1.13238 0.85936 0.95496 0.89081 0.98906 1.20320 1.24864 0.20834 0.43574 0.49584 1.13255 0.85916 0.97813 0.85280 1.30706 1.04442 1.02253 0.45518 0.24111 0.33806 1.17431 0.81421 0.72331 0.62041 0.85864 0.88755 0.90569 0.05133 0.15727 0.19389 1.17431 0.81421 0.72352 0.61885 0.86031 0.88601 0.90506 0.05186 0.15727 0.19116 1.17431 0.81422 0.72343 0.61951 0.86024 0.88518 0.90627 0.04630 0.15220 0.18762 1.17431 0.81421 0.72330 0.62070 0.85754 0.88856 0.90629 0.04861 0.15800 0.19378 1.17430 0.81423 0.72381 0.61759 0.85436 0.89299 0.90740 0.03895 0.15074 0.18248 1.17430 0.81422 0.72290 0.62206 0.86099 0.88662 0.90523 0.04872 0.15188 0.18159 1.17430 0.81423 0.72225 0.62300 0.84789 0.88799 0.91826 0.03067 0.16140 0.20003 1.17428 0.81426 0.72321 0.61973 0.84282 0.90001 0.91843 0.04605 0.14171 0.19576 1.17437 0.81418 0.71607 0.78376 0.90359 0.82359 0.89766 0.14767 0.16535 0.23427 1.17424 0.81418 0.72694 0.63556 0.85997 0.90248 0.92619 0.07159 0.16761 0.20915 1.17473 0.81392 0.81090 0.24986 0.84428 0.83210 0.73064 0.09730 0.11105 0.16446 1.17436 0.81429 0.71974 0.74833 0.80130 0.90905 0.91789 0.13477 0.14509 0.21402 1.17424 0.81440 0.72360 0.68461 0.91161 0.87748 0.91846 0.20318 0.14546 0.20431 0.51380 0.29293 0.51353 0.28942 0.51383 0.29272 0.51387 0.29423 0.51363 0.29327 0.51377 0.29983 0.51353 0.28920 0.51362 0.29020 0.51342 0.29952 0.51232 0.27095 0.51369 0.29541 0.51366 0.29496 0.51149 0.27180 0.51246 0.28222 0.51236 0.27099 0.51213 0.26861 0.51186 0.23580 0.51107 0.24300 0.50574 0.24216 0.50605 0.24186 0.51153 0.24280 0.51143 0.24401 0.50873 0.26171 0.50881 0.26203 0.50917 0.27341 0.47365 0.15148</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.132203 -0.418336 -0.230981 -0.386618 -0.382571 -0.369267 -0.385299 -0.356862 -0.368511 -0.380019 -0.376253 -0.660511 -0.487905 0.170765 -0.578840 -0.657347 0.193272 0.197048 0.193445 0.191895 0.193101 0.186407 0.197265 0.196186 0.187065 0.216733 0.190900 0.191377 0.216703 0.205321 0.216658 0.219260 0.252335 0.245935 0.252102 0.252092 0.245672 0.244569 0.229559 0.229164 0.217417 0.374869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.89986022e-01 8.86660436e-01 -1.53554366e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2454 2.2537 -0.3903</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6043</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.2453 -112.5158 -109.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6890 10.8202 -3.5253</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3458 -7.9246 -4.4212 3.6890 10.8202 -3.5253</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">125.5737 14.4813 -7.6496 23.3893 30.6549 -22.5510 64.6174 3.0663 1.7240 -20.8807</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16356.6407 -849.7639 -266.1018 -107.1046 397.6947 -104.1215 3.2322 56.3368 20.1213 -3602.1150 -3416.7760 -190.5364 -150.4621 39.5962 -51.4063</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1058.542644</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.985E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.316E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.1787994,-5.8917816,-3.2870178,2.7426706,8.0445255,-2.6209756</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H26O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.489986 0.8866604 -0.1535544</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="-6.15622548"
                        y3="-0.64581796"
                        z3="0.46729439">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021389 -0.000004870 -0.000024146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000055004 0.000006133 0.000010708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004273 -0.000032958 -0.000042554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000212 -0.000006185 -0.000011756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022928 -0.000000964 0.000010610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019675 0.000015397 0.000003366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001125 -0.000000193 -0.000000787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008881 -0.000005157 0.000007240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014657 0.000014399 -0.000003620</array>
                     </property>
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                  <bond atomRefs2="a2 a42" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
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                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
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                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122099</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H26O2S)]</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>
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                      id="zmat"
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                        id="a37"
                        x3="-7.89159"
                        y3="-0.97093"
                        z3="-1.26225"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.51609"
                        y3="-0.00123"
                        z3="0.11654"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.9268"
                        y3="-3.05684"
                        z3="0.1931"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.54632"
                        y3="-2.09272"
                        z3="1.56625"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.55561"
                        y3="-2.32209"
                        z3="0.10723"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.99825"
                        y3="-0.53213"
                        z3="0.19547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C 13 H 26 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.2028999999999</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/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h14H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,5,4,7,6,9,8,11,10,13,12,14,2,3,1/CRV:13.3,15.1/rA:42SOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;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-2191.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=000122099-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000122099</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000165 0.000044 0.081383 0.026309</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.914367e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1085.9762926224</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-6.156225"
                                 y3="-0.645818"
                                 z3="0.467294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.22988"
                                 y3="0.053793"
                                 z3="0.436672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.040691"
                                 y3="-1.659329"
                                 z3="-0.582032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.617859"
                                 y3="0.307799"
                                 z3="-0.327925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.733085"
                                 y3="0.889022"
                                 z3="0.145964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.827754"
                                 y3="1.192928"
                                 z3="0.046529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.945532"
                                 y3="0.010625"
                                 z3="-0.235672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.181439"
                                 y3="0.598964"
                                 z3="-0.401887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.293852"
                                 y3="0.587526"
                                 z3="0.2507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.380134"
                                 y3="1.504987"
                                 z3="-0.038764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.50081"
                                 y3="-0.294683"
                                 z3="-0.136082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.748254"
                                 y3="0.952866"
                                 z3="-0.476766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.834541"
                                 y3="0.297245"
                                 z3="0.35682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.036899"
                                 y3="-0.556003"
                                 z3="0.005693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.928338"
                                 y3="-0.894627"
                                 z3="-0.160979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.520741"
                                 y3="-2.166002"
                                 z3="0.46439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.591994"
                                 y3="0.168648"
                                 z3="-1.429032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.755487"
                                 y3="-0.703198"
                                 z3="0.109077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.707553"
                                 y3="1.019449"
                                 z3="1.248276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.866409"
                                 y3="1.904291"
                                 z3="-0.283608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.842908"
                                 y3="1.345047"
                                 z3="1.146197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.697964"
                                 y3="2.199642"
                                 z3="-0.40452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.80858"
                                 y3="-1.006495"
                                 z3="0.186951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.976055"
                                 y3="-0.113362"
                                 z3="-1.338278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.168522"
                                 y3="0.43365"
                                 z3="-1.499598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.319486"
                                 y3="-0.398844"
                                 z3="0.060042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.427796"
                                 y3="1.606294"
                                 z3="-0.170491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.261075"
                                 y3="0.708885"
                                 z3="1.353999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.393525"
                                 y3="1.686363"
                                 z3="1.0547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.242181"
                                 y3="2.49612"
                                 z3="-0.519631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.53797"
                                 y3="-0.419538"
                                 z3="-1.235398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.373361"
                                 y3="-1.311596"
                                 z3="0.281769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.552968"
                                 y3="1.677096"
                                 z3="-0.25466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.757251"
                                 y3="0.72406"
                                 z3="-1.558534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.827056"
                                 y3="0.430993"
                                 z3="1.457051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.002645"
                                 y3="1.309035"
                                 z3="-0.061801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.891593"
                                 y3="-0.970933"
                                 z3="-1.262254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.516087"
                                 y3="-0.001227"
                                 z3="0.116536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.926803"
                                 y3="-3.056836"
                                 z3="0.193099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.546318"
                                 y3="-2.09272"
                                 z3="1.566245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.555612"
                                 y3="-2.322086"
                                 z3="0.107234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.998254"
                                 y3="-0.532129"
                                 z3="0.195474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.2028999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h14H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,5,4,7,6,9,8,11,10,13,12,14,2,3,1/CRV:13.3,15.1/rA:42SOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 14.403139 0.000000 13.277307 2.320930 0.000000 5.675849 8.884347 7.911229 0.000000 7.065520 7.548778 6.841781 1.545135 0.000000 4.721620 10.129454 9.337011 1.545159 2.580725 0.000000 8.158648 6.320359 5.373021 2.582208 1.545074 3.964236 0.000000 3.339807 11.455068 10.470161 2.581122 3.963303 1.544776 5.163294 0.000000 9.532681 4.968282 4.447539 3.964157 2.580581 5.161303 1.545102 6.508102 0.000000 2.834882 12.702144 11.863527 3.958735 5.153498 2.572800 6.502764 1.545835 7.734054 0.000000 10.679876 3.788858 2.917555 5.157573 3.959351 6.503619 2.575379 7.738618 1.544228 9.061978 0.000000 1.900916 14.036771 13.053419 5.172931 6.511499 3.962548 7.755017 2.592179 9.078676 1.538972 10.330332 0.000000 12.028302 2.409003 2.482826 6.488640 5.139992 7.720705 3.944311 9.052876 2.559419 10.293431 1.540185 11.631244 0.000000 13.201502 1.407408 1.250105 7.710563 6.468836 9.035624 5.128483 10.291477 3.921491 11.601651 2.553456 12.882919 1.515581 0.000000 1.896580 16.197058 14.994462 7.410587 8.848495 6.451207 9.915562 4.982158 11.327127 4.285188 12.443644 2.875016 13.824092 14.969995 0.000000 2.811033 16.897087 15.604803 8.318834 9.750275 7.500206 10.713107 6.074835 12.133103 5.556433 13.169024 4.277826 14.565482 15.647449 1.535715 0.000000 5.934650 9.017733 7.894098 1.110166 2.180685 2.180260 2.808579 2.818763 4.254028 4.250724 5.274756 5.301776 6.671293 7.796381 7.520669 8.479426 0.000000 5.412909 9.023147 7.884936 1.109967 2.179994 2.179211 2.814942 2.800349 4.252431 4.246882 5.277845 5.292776 6.670137 7.794462 7.180485 7.909817 1.775563 0.000000 7.105948 7.627358 7.115793 2.178892 1.110295 2.811063 2.180004 4.245480 2.805469 5.270368 4.246432 6.682638 5.253787 6.639780 8.957025 9.794028 3.095265 2.530963 0.000000 7.508948 7.626523 7.135139 2.180322 1.110441 2.805983 2.180086 4.254755 2.812798 5.267410 4.250426 6.685528 5.260711 6.649187 9.230198 10.258917 2.539959 3.095763 1.776190 0.000000 4.798870 10.179972 9.535795 2.179372 2.800744 1.110243 4.247649 2.178272 5.268971 2.804858 6.676504 4.247298 7.788724 9.152361 6.614931 7.575340 3.095239 2.540356 2.573186 3.114080 0.000000 5.360298 10.191877 9.554437 2.179808 2.816160 1.110749 4.253865 2.182401 5.286441 2.794702 6.687190 4.238457 7.806240 9.168407 6.960702 8.146419 2.529374 3.094919 3.148190 2.584156 1.776532 0.000000 7.977894 6.513038 5.328462 2.807147 2.179760 4.252071 1.109910 5.274895 2.179679 6.682714 2.803414 7.834881 4.235204 5.250821 9.743775 10.397899 3.123318 2.583117 2.538330 3.095446 4.447838 4.788006 0.000000 8.347310 6.502977 5.349062 2.815418 2.180074 4.253592 1.109975 5.289989 2.180065 6.686474 2.802238 7.844998 4.234368 5.254934 10.004669 10.846459 2.585081 3.147072 3.095581 2.532699 4.783728 4.440755 1.775404 0.000000 3.736346 11.567930 10.461860 2.809722 4.258847 2.182813 5.284885 1.110164 6.696977 2.179404 7.823573 2.823258 9.193478 10.363201 5.119772 6.265915 2.591081 3.114963 4.787267 4.463416 3.096470 2.545676 5.448854 5.176091 0.000000 2.876445 11.564367 10.456307 2.819335 4.253153 2.181556 5.289190 1.108177 6.689209 2.181584 7.823448 2.830936 9.185251 10.357720 4.640708 5.508121 3.158892 2.582465 4.431760 4.790015 2.530054 3.097948 5.165502 5.484483 1.774349 0.000000 9.865710 5.083199 4.887399 4.251847 2.806437 5.276246 2.178879 6.689562 1.110509 7.809698 2.183176 9.204383 2.789998 4.210961 11.628262 12.545949 4.450782 4.786624 3.123621 2.581143 5.438956 5.165293 3.094558 2.535448 6.830302 7.042694 0.000000 9.555470 5.095062 4.862319 4.246866 2.807585 5.276358 2.178365 6.678413 1.110437 7.807794 2.182758 9.196697 2.790437 4.204131 11.404796 12.160081 4.783645 4.435829 2.574510 3.137703 5.147672 5.468712 2.532641 3.094466 7.039779 6.797439 1.776854 0.000000 2.981816 12.743532 12.025550 4.250617 5.267227 2.800548 6.682574 2.184773 7.807024 1.108485 9.189761 2.172256 10.345531 11.695436 4.542498 5.676539 4.787904 4.454158 5.148130 5.431893 2.574979 3.107865 6.816933 7.038246 3.097476 2.547743 7.917106 7.722561 0.000000 3.809115 12.744873 12.023928 4.238067 5.270584 2.801483 6.674287 2.176749 7.812038 1.110229 9.185618 2.156786 10.351017 11.696541 5.021310 6.403886 4.423573 4.773672 5.459480 5.148171 3.139500 2.564018 7.027039 6.793088 2.523264 3.093251 7.729310 7.937477 1.776831 0.000000 10.831259 4.080448 2.868376 5.285366 4.254132 6.690727 2.811624 7.830796 2.184146 9.201538 1.107007 10.405067 2.174864 2.793488 12.521538 13.284177 5.167203 5.468890 4.786587 4.448196 7.035720 6.814494 3.133236 2.582196 7.758076 7.963555 2.543719 3.099803 9.457852 9.279248 0.000000 10.552244 4.094023 2.825194 5.282655 4.255910 6.691921 2.812538 7.822572 2.184713 9.201063 1.106777 10.399531 2.174638 2.782368 12.316724 12.923669 5.456438 5.167693 4.450399 4.791690 6.815203 7.047040 2.584604 3.131676 7.943497 7.749979 3.100438 2.543462 9.297498 9.453492 1.767671 0.000000 2.464661 14.887768 14.000945 6.091458 7.339491 4.759494 8.660369 3.542775 9.919799 2.190306 11.228890 1.105172 12.479114 13.774578 2.917906 4.377050 6.260014 6.277650 7.443553 7.422911 4.925172 4.885343 8.792734 8.782039 3.814512 3.855382 9.981370 9.992030 2.525412 2.465917 11.329900 11.340401 0.000000 2.477847 14.144608 13.054555 5.301040 6.712450 4.270481 7.848046 2.826356 9.231166 2.194538 10.406201 1.105737 11.756717 12.952824 3.047446 4.481245 5.196646 5.462201 7.054015 6.847719 4.798258 4.470671 7.955082 7.781633 2.605634 3.134230 9.331135 9.476987 3.100769 2.552441 10.363581 10.495709 1.800425 0.000000 12.072206 2.637616 3.162312 6.688665 5.279894 7.820884 4.255379 9.199829 2.810144 10.371965 2.196271 11.747332 1.108356 2.131741 13.913524 14.614686 7.042904 6.814198 5.157439 5.459718 7.730490 7.951069 4.452828 4.789613 9.469013 9.289752 3.128366 2.583041 10.305247 10.467166 3.103937 2.555608 12.559766 11.973964 0.000000 12.326375 2.604743 3.187376 6.701072 5.290353 7.832009 4.263363 9.217769 2.820601 10.384653 2.198394 11.763617 1.107800 2.133683 14.104547 14.942607 6.830744 7.053413 5.462432 5.175369 7.938089 7.759511 4.797264 4.457133 9.324369 9.478071 2.594229 3.143386 10.462758 10.323528 2.551581 3.104885 12.562487 11.869185 1.763151 0.000000 2.471546 16.243100 14.963612 7.444148 8.934628 6.570034 9.939133 5.038885 11.394385 4.467376 12.461831 2.985280 13.879353 14.987986 1.104527 2.192103 7.389899 7.271605 9.176584 9.269696 6.910209 7.010656 9.807896 9.905134 4.933212 4.793737 11.660301 11.577935 4.966485 5.088237 12.441816 12.366453 3.133563 2.741569 14.055652 14.131143 0.000000 2.471331 16.749117 15.660480 7.916757 9.291964 6.794461 10.467553 5.393279 11.825366 4.404419 13.022655 2.987173 14.355743 15.563272 1.104820 2.192550 8.075202 7.792287 9.348698 9.582398 6.885054 7.183462 10.373730 10.593116 5.603344 5.212097 12.054993 11.863268 4.552321 4.990764 13.130541 12.956938 2.609289 3.308032 14.412132 14.578826 1.797605 0.000000 3.003854 16.455204 15.052566 8.063058 9.516600 7.435077 10.346795 6.019748 11.797788 5.782979 12.735125 4.612213 14.165142 15.172398 2.191009 1.104512 8.175236 7.548142 9.606331 10.107453 7.569594 8.172279 9.948951 10.443934 6.139214 5.320714 12.280224 11.861575 5.976985 6.702219 12.820550 12.423677 4.949548 4.697909 14.245391 14.599840 2.543675 3.112855 0.000000 3.002293 16.950642 15.740323 8.497696 9.849635 7.631784 10.851262 6.316695 12.210815 5.733815 13.280000 4.612879 14.628183 15.736374 2.191034 1.104585 8.795268 8.046810 9.768359 10.392184 7.545223 8.319149 10.502678 11.093892 6.686002 5.697160 12.652208 12.137074 5.638159 6.628267 13.485078 13.006850 4.636880 5.047513 14.593661 15.029797 3.112471 2.544978 1.788532 0.000000 3.807276 17.946505 16.623827 9.326794 10.778219 8.489923 11.740334 7.030065 13.175551 6.438430 14.203963 5.055921 15.613456 16.686545 2.181192 1.105839 9.429227 8.947793 10.853589 11.253157 8.603087 9.080228 11.440367 11.829933 7.139391 6.526129 13.567542 13.229084 6.603976 7.200043 14.284656 13.966669 5.014010 5.146002 15.685277 15.977264 2.543633 2.543046 1.788924 1.788853 0.000000 15.157343 0.995932 2.388964 9.666905 8.386605 10.963597 7.086703 12.246678 5.813508 13.534621 4.515896 14.836328 3.274595 1.970660 16.934225 17.597075 9.752075 9.755624 8.500089 8.502503 11.043480 11.055842 7.205311 7.199933 12.322193 12.319206 5.978025 5.983103 13.601460 13.601132 4.685531 4.690912 15.713809 14.912394 3.546220 3.525585 16.958315 17.522563 17.112326 17.667101 18.640217 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H26O2S</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="-5.707198"
                                 y3="0.553973"
                                 z3="-0.400271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.687886"
                                 y3="0.074603"
                                 z3="-0.446973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.476455"
                                 y3="1.7110"
                                 z3="0.667189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.152213"
                                 y3="-0.356594"
                                 z3="0.326549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.205708"
                                 y3="-0.89023"
                                 z3="-0.182102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.349856"
                                 y3="-1.238385"
                                 z3="-0.092511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.40603"
                                 y3="-0.015514"
                                 z3="0.243753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7108"
                                 y3="-0.690678"
                                 z3="0.39141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.761217"
                                 y3="-0.544192"
                                 z3="-0.277118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.896887"
                                 y3="-1.593777"
                                 z3="-0.01751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.956011"
                                 y3="0.333964"
                                 z3="0.154099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.271667"
                                 y3="-1.087497"
                                 z3="0.453761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.296816"
                                 y3="-0.209584"
                                 z3="-0.374075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.487324"
                                 y3="0.641537"
                                 z3="0.019968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.480644"
                                 y3="0.740825"
                                 z3="0.245478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.094486"
                                 y3="2.035255"
                                 z3="-0.307757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.124558"
                                 y3="-0.277487"
                                 z3="1.433547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.306716"
                                 y3="0.674557"
                                 z3="-0.054087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.17825"
                                 y3="-0.960557"
                                 z3="-1.289827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.355946"
                                 y3="-1.925306"
                                 z3="0.190893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.366598"
                                 y3="-1.330354"
                                 z3="-1.198812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.203204"
                                 y3="-2.266148"
                                 z3="0.302406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.25216"
                                 y3="1.020974"
                                 z3="-0.122192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.438577"
                                 y3="0.048444"
                                 z3="1.351406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.696502"
                                 y3="-0.585462"
                                 z3="1.496485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.865611"
                                 y3="0.328662"
                                 z3="-0.014837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.912099"
                                 y3="-1.582294"
                                 z3="0.087315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.726374"
                                 y3="-0.605523"
                                 z3="-1.385313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.911401"
                                 y3="-1.715267"
                                 z3="-1.119222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.742205"
                                 y3="-2.607489"
                                 z3="0.408011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.99517"
                                 y3="0.39907"
                                 z3="1.258496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.811664"
                                 y3="1.37013"
                                 z3="-0.207118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.06608"
                                 y3="-1.810761"
                                 z3="0.19453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.2803"
                                 y3="-0.918356"
                                 z3="1.546452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.28746"
                                 y3="-0.283063"
                                 z3="-1.479953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.481738"
                                 y3="-1.240054"
                                 z3="-0.011919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.441157"
                                 y3="0.757347"
                                 z3="1.349176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.055747"
                                 y3="-0.144977"
                                 z3="-0.078927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.513178"
                                 y3="2.91893"
                                 z3="0.010276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.122855"
                                 y3="2.021956"
                                 z3="-1.411898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.130334"
                                 y3="2.155673"
                                 z3="0.06021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.44813"
                                 y3="0.658182"
                                 z3="-0.17615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 26 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.2028999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h14H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,5,4,7,6,9,8,11,10,13,12,14,2,3,1/CRV:13.3,15.1/rA:42SOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6539925 0.0657907 0.0640752</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= 11628 NPrTT= 56358 LenC2= 8456 LenP2D= 25919.</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= 220 RedAO= T EigKep= 1.27D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 198 199 199 199 199 MxSgAt= 42 MxSgA2= 42.</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">-1058.07218529284</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.10808681227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035901519435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.38934264269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281255830417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1056.94667884505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.442663797643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.37333090264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.426652057595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54167328860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168342385954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54183167253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158383928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54258037154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000748699016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54260016096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019789414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265891038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058749427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265872303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265902853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265908622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265911696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265911795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265911797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.54265911799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1058.54265912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.053949175197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.655661247744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.457193120807e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=301064311.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      167286 IEndB=      167286 NGot=  2818572288 MDV=  2522904798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2522904798 LenY=  2522855957</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=  24310 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 2818571644 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=300909360.</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= 24310 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.67D+02 3.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.17D+01 1.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.30D-01 4.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 6.05D-05 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.57D-09 4.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.66D-13 4.97D-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 559 with 129 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 167.37 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">224.392 -11.198 150.442 -3.271 2.487 127.282</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">271.562 -19.697 265.256 -10.340 7.288 228.125</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">PT1531.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T18:17:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-88.05950 -18.80863 -18.76702 -10.03747 -9.91929 -9.91700 -9.91655 -9.89538 -9.89535 -9.89151 -9.88978 -9.88673 -9.88534 -9.88464 -9.88431 -9.88397 -7.66038 -5.68378 -5.67943 -5.66901 -1.01463 -0.93482 -0.73818 -0.73423 -0.71800 -0.70210 -0.67917 -0.64874 -0.61878 -0.58989 -0.55818 -0.53408 -0.52161 -0.51498 -0.50874 -0.50251 -0.44184 -0.43818 -0.42491 -0.41077 -0.40981 -0.40508 -0.39266 -0.38988 -0.37702 -0.37220 -0.36000 -0.35823 -0.35053 -0.33752 -0.33553 -0.33276 -0.32183 -0.31079 -0.30958 -0.30458 -0.29885 -0.29064 -0.28495 -0.28191 -0.27741 -0.27625 -0.27391 -0.27107 -0.26021 -0.25379 -0.23257 -0.17464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.05017 0.00818 0.03860 0.03916 0.08035 0.08377 0.08751 0.09425 0.09937 0.10888 0.11296 0.12437 0.13421 0.13662 0.13944 0.14492 0.14982 0.15463 0.15574 0.16252 0.16522 0.16753 0.17038 0.17595 0.17722 0.18300 0.18696 0.19219 0.19341 0.19544 0.19797 0.19964 0.20197 0.21639 0.22213 0.22314 0.23544 0.23762 0.24394 0.24583 0.24711 0.26713 0.27055 0.27558 0.27767 0.28634 0.29403 0.29685 0.30113 0.30427 0.30977 0.31383 0.31940 0.32392 0.33090 0.33965 0.34309 0.36980 0.37116 0.37885 0.38411 0.38784 0.39671 0.41454 0.43171 0.43889 0.43984 0.45852 0.46163 0.47401 0.48778 0.49845 0.50391 0.51126 0.51811 0.53729 0.54248 0.55376 0.56683 0.58470 0.61244 0.62490 0.65137 0.65537 0.68108 0.71695 0.77144 0.77382 0.79635 0.80527 0.82977 0.84289 0.86432 0.88240 0.88995 0.90200 0.91148 0.93296 0.95041 0.96014 0.97553 0.98485 0.98860 1.00749 1.01983 1.02661 1.03226 1.04211 1.05121 1.05956 1.08280 1.08668 1.09413 1.11748 1.12587 1.13781 1.15091 1.16332 1.17431 1.17563 1.18534 1.20306 1.21150 1.24755 1.28825 1.30854 1.33148 1.39667 1.46882 1.55178 1.56716 1.67865 5.16877 5.18130 5.31729 7.37683 22.39104 22.48896 22.51947 22.54326 22.57287 22.60110 22.62774 22.63302 22.65378 22.67037 22.68363 22.69212 22.69452 41.45297 41.52239 191.61156</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.132186 -0.418337 -0.230984 -0.386614 -0.382586 -0.369285 -0.385302 -0.356857 -0.368529 -0.380054 -0.376218 -0.660379 -0.487925 0.170764 -0.578935 -0.657303 0.193278 0.197047 0.193453 0.191896 0.193111 0.186409 0.197265 0.196192 0.187067 0.216728 0.190903 0.191384 0.216714 0.205334 0.216653 0.219252 0.252306 0.245903 0.252107 0.252096 0.245695 0.244582 0.229549 0.229155 0.217407 0.374870</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.132186 -0.043467 -0.230984 0.003712 0.002763 0.010235 0.008156 0.046937 0.013758 0.041994 0.059688 -0.162171 0.016278 0.170764 -0.088659 0.018808</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.75811632e-01 -9.01232302e-01 1.06122815e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24391575e+02 -1.11980359e+01 1.50441670e+02 -3.27116670e+00 2.48715701e+00 1.27281856e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0015 -0.0008 0.0012 1.5030 5.1210 13.4475 14.3221 17.4742 24.4953</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">13.8752 17.2743 23.8546 32.1460 39.9808 46.4490 57.7908 68.7696 80.1336 96.4980 108.5670 121.0207 126.6089 146.5946 152.6771 172.6393 181.8336 236.2585 239.6816 279.4003 322.2763 347.3090 381.4959 461.2716 470.0689 500.9463 512.0162 588.8505 627.3480 636.6890 640.1305 722.5190 724.7581 735.6590 764.8222 786.3998 809.4839 845.6495 856.9700 880.8724 942.1811 973.6098 988.8120 997.6769 1008.5370 1016.5649 1024.8526 1032.6013 1055.0383 1063.0465 1065.4003 1071.6083 1081.0878 1082.6912 1099.6379 1111.3745 1119.4530 1171.5081 1197.1372 1212.8867 1226.7928 1237.9143 1239.8158 1250.6022 1258.6001 1268.0332 1280.1937 1284.4485 1287.4886 1290.8242 1298.2476 1299.2905 1307.6978 1316.5204 1340.6574 1357.9516 1358.6211 1362.9543 1373.9686 1395.2946 1437.0210 1448.1917 1454.5625 1460.5520 1460.9844 1461.2855 1464.5855 1467.6409 1469.7470 1475.4239 1482.7748 1484.6016 1487.6608 1669.6854 2948.7295 2949.6399 2951.5968 2956.2675 2960.7986 2963.6499 2968.7575 2984.0297 2984.7812 2985.4778 2989.1093 2990.8438 2995.2541 2997.1977 3002.5374 3009.7031 3019.2131 3029.2356 3036.0430 3045.2945 3061.2840 3061.9093 3064.8163 3078.8574 3095.9593 3511.9605</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">6.3104 5.6010 3.2985 5.1515 3.3228 1.7465 2.4816 3.3836 2.0613 3.2715 2.7148 2.1602 3.6981 2.2117 2.0128 3.3300 3.5681 1.5970 1.5731 3.9216 3.3636 3.8439 3.8202 3.1217 3.5966 1.7844 3.0137 4.6625 4.3050 1.3271 3.5476 1.0642 1.0864 1.1541 1.2562 1.1164 1.3582 1.4929 4.8860 1.3945 1.3927 2.6694 4.8043 1.7811 1.3599 2.2691 3.3875 1.2871 2.3152 1.8256 2.5135 1.9833 2.1204 2.1942 2.5125 2.2188 1.4307 1.3985 1.5677 1.3191 1.3877 1.3507 1.2658 1.2955 1.3864 1.2485 1.1231 1.1676 1.1629 1.1674 1.1328 1.1002 1.2114 1.3677 1.4730 1.5951 1.6557 1.6247 1.8280 1.2070 1.0849 1.0911 1.0777 1.0787 1.0848 1.0720 1.0615 1.0908 1.0396 1.0972 1.0999 1.0477 1.1007 8.2138 1.0591 1.0587 1.0591 1.0598 1.0601 1.0596 1.0622 1.0960 1.0355 1.0613 1.0975 1.0588 1.0603 1.0992 1.0568 1.0978 1.1027 1.1001 1.1038 1.1041 1.1071 1.1032 1.1069 1.0988 1.1031 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0007 0.0010 0.0011 0.0031 0.0031 0.0022 0.0049 0.0094 0.0078 0.0179 0.0189 0.0186 0.0349 0.0280 0.0276 0.0585 0.0695 0.0525 0.0532 0.1804 0.2058 0.2732 0.3276 0.3913 0.4682 0.2638 0.4655 0.9525 0.9983 0.3170 0.8565 0.3273 0.3362 0.3680 0.4329 0.4068 0.5244 0.6290 2.1141 0.6375 0.7284 1.4909 2.7676 1.0445 0.8150 1.3816 2.0963 0.8086 1.5184 1.2155 1.6809 1.3419 1.4601 1.5154 1.7900 1.6147 1.0563 1.1308 1.3238 1.1433 1.2305 1.2196 1.1463 1.1938 1.2940 1.1827 1.0845 1.1350 1.1357 1.1461 1.1249 1.0943 1.2206 1.3967 1.5599 1.7331 1.8007 1.7782 2.0332 1.3845 1.3200 1.3483 1.3434 1.3558 1.3643 1.3487 1.3415 1.3843 1.3231 1.4073 1.4249 1.3605 1.4352 13.4915 5.4256 5.4270 5.4361 5.4570 5.4756 5.4831 5.5160 5.7500 5.4355 5.5735 5.7773 5.5803 5.6045 5.8176 5.6132 5.8589 5.9223 5.9474 5.9945 6.0327 6.1129 6.0940 6.1257 6.1369 6.2295 7.7314</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.6919 0.4011 2.6580 0.2525 0.4011 0.1322 0.3741 0.1123 0.3518 0.4191 0.2767 0.1555 0.1483 0.1596 0.0967 1.6885 0.3672 0.5267 0.4491 0.5539 1.7913 3.8712 3.2483 0.5755 15.7411 28.3289 14.2875 14.4986 4.2325 127.5259 0.6423 16.2648 5.0414 6.8078 1.2490 7.4571 8.9524 5.9744 1.3805 1.4426 3.6008 0.4607 39.7604 19.6469 0.1865 26.7781 117.6350 15.6589 56.0300 3.9574 15.3464 10.9605 0.0278 3.0555 17.1034 4.0792 0.5807 17.3365 7.2219 20.8890 2.3310 0.2459 0.1715 14.6776 15.5949 10.6671 0.9850 3.4730 5.9331 13.3897 1.2380 0.0215 8.3996 10.2464 11.3895 5.2275 5.4326 1.0936 30.1956 17.7247 27.7609 11.5591 3.7779 0.5574 2.3366 0.4030 0.0914 0.2154 14.7085 5.0540 0.1519 7.6240 32.2444 207.7669 1.7846 0.1906 10.2372 0.5419 14.0874 50.6758 146.1761 3.5258 39.7403 5.3441 2.3791 34.3648 37.9899 9.3251 31.9563 3.5894 5.1287 3.2708 14.6366 165.2092 38.9053 99.3402 12.4817 33.9336 49.5367 17.5907</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="8.22988"
                        y3="0.053793"
                        z3="0.436672"/>
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                        x3="7.040691"
                        y3="-1.659329"
                        z3="-0.582032"/>
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                        x3="-0.617859"
                        y3="0.307799"
                        z3="-0.327925"/>
                  <atom elementType="C"
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                        x3="0.733085"
                        y3="0.889022"
                        z3="0.145964"/>
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                        y3="1.192928"
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                        z3="-0.235672"/>
                  <atom elementType="C"
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                        x3="-3.181439"
                        y3="0.598964"
                        z3="-0.401887"/>
                  <atom elementType="C"
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                        y3="0.587526"
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                        z3="-0.136082"/>
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                        z3="-1.499598"/>
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                        y3="1.606294"
                        z3="-0.170491"/>
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                        id="a28"
                        x3="3.261075"
                        y3="0.708885"
                        z3="1.353999"/>
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                        id="a29"
                        x3="-4.393525"
                        y3="1.686363"
                        z3="1.0547"/>
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                        id="a30"
                        x3="-4.242181"
                        y3="2.49612"
                        z3="-0.519631"/>
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                        id="a31"
                        x3="4.53797"
                        y3="-0.419538"
                        z3="-1.235398"/>
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                        id="a32"
                        x3="4.373361"
                        y3="-1.311596"
                        z3="0.281769"/>
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                        id="a33"
                        x3="-6.552968"
                        y3="1.677096"
                        z3="-0.25466"/>
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                        id="a34"
                        x3="-5.757251"
                        y3="0.72406"
                        z3="-1.558534"/>
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                        id="a35"
                        x3="5.827056"
                        y3="0.430993"
                        z3="1.457051"/>
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                        id="a36"
                        x3="6.002645"
                        y3="1.309035"
                        z3="-0.061801"/>
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                        id="a37"
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                        id="a38"
                        x3="-8.516087"
                        y3="-0.001227"
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                        x3="-8.546318"
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                        z3="1.566245"/>
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                        id="a41"
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                        y3="-2.322086"
                        z3="0.107234"/>
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                        id="a42"
                        x3="8.998254"
                        y3="-0.532129"
                        z3="0.195474"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.2028999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H26O2S/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h14H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,5,4,7,6,9,8,11,10,13,12,14,2,3,1/CRV:13.3,15.1/rA:42SOO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s2s3s13;s1;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
