<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000127577</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-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="-0.4407"
                        y3="-2.2382"
                        z3="-0.4052"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0311"
                        y3="0.3962"
                        z3="-0.6431"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.2973"
                        y3="-0.2995"
                        z3="0.5670"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.9559"
                        y3="1.0500"
                        z3="0.4656"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6271"
                        y3="-0.9164"
                        z3="-0.7686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.8196"
                        y3="-0.9949"
                        z3="0.1724"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3023"
                        y3="0.2558"
                        z3="-0.3465"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8066"
                        y3="-1.0292"
                        z3="-0.1816"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1215"
                        y3="1.3672"
                        z3="-0.2070"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1436"
                        y3="-1.2344"
                        z3="0.1251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8327"
                        y3="0.1085"
                        z3="-0.1166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4689"
                        y3="1.1718"
                        z3="0.1006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9776"
                        y3="-0.1230"
                        z3="0.2656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5662"
                        y3="2.7416"
                        z3="-0.3836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.0479"
                        y3="0.0077"
                        z3="0.7945"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6915"
                        y3="-2.6120"
                        z3="0.3044"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3794"
                        y3="2.3490"
                        z3="0.2568"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.9557"
                        y3="-1.0247"
                        z3="-1.8085"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.3103"
                        y3="-1.9722"
                        z3="0.0824"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4869"
                        y3="-0.8850"
                        z3="1.2132"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3801"
                        y3="1.1000"
                        z3="0.0078"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1604"
                        y3="0.0581"
                        z3="-1.1626"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.4835"
                        y3="2.7369"
                        z3="-0.6946"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6126"
                        y3="3.2985"
                        z3="0.5582"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.1126"
                        y3="3.2834"
                        z3="-1.1630"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.5577"
                        y3="-0.9518"
                        z3="0.6617"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7589"
                        y3="0.1157"
                        z3="1.8448"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5543"
                        y3="-3.1980"
                        z3="-0.6107"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.7619"
                        y3="-2.6256"
                        z3="0.5308"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1847"
                        y3="-3.1172"
                        z3="1.1337"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.8714"
                        y3="3.3156"
                        z3="0.2814"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9259"
                        y3="2.2866"
                        z3="1.2050"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0954"
                        y3="2.3819"
                        z3="-0.5715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.7993"
                        y3="0.5217"
                        z3="0.4528"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.7194"
                        y3="0.9614"
                        z3="1.0612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.20229999999987</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/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/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-25041.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=000127577.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000127577</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 14 14 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 5 7 13 34 15 35 6 18 11 19 20 8 9 10 12 14 13 16 15 21 22 13 17 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8129 1.7514 1.447 1.3732 1.3651 0.9692 1.4209 0.9724 1.5211 1.0959 1.5256 1.0973 1.0982 1.3902 1.3877 1.387 1.3958 1.4928 1.3966 1.4934 1.5222 1.097 1.0973 1.4009 1.4964 1.0948 1.0951 1.0952 1.0946 1.0947 1.0953 1.0942 1.0954 1.0922 1.0962 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 5 13 15 1 1 1 2 2 6 5 5 5 11 11 19 2 2 8 1 1 7 7 7 12 8 8 13 6 6 6 15 15 21 9 9 13 3 3 10 9 9 9 23 23 24 4 4 4 11 11 26 10 10 10 28 28 29 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 7 34 35 2 6 18 6 18 18 11 19 20 19 20 20 8 9 9 7 10 10 12 14 14 13 16 16 15 21 22 21 22 22 13 17 17 10 12 12 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">89.3323 109.0221 111.4161 107.0457 111.9896 110.5736 108.3222 108.4251 107.1832 110.294 111.4755 110.2319 110.0984 109.3705 107.9592 107.5986 118.1877 120.8669 120.9442 111.3812 127.7781 120.8404 118.6779 120.3892 120.9329 118.6953 121.1108 120.1939 111.6462 110.9925 110.2236 108.745 109.2152 105.8328 120.3895 120.0154 119.5951 119.7759 119.7715 120.4526 112.7248 110.5296 110.7353 106.6847 106.1589 109.8339 108.8463 108.4995 108.5674 110.9311 110.9157 109.0166 110.321 113.2804 110.2804 106.7845 109.1375 106.8724 114.5542 110.4172 110.0246 105.2343 107.1258 109.2644</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">8 8 8 5 5 7 7 7 5 5 34 34 35 35 35 1 1 1 2 2 2 18 18 18 5 5 5 19 19 19 20 20 20 2 2 9 9 2 2 8 8 1 1 7 7 7 7 14 14 7 7 7 12 12 12 8 8 16 16 8 8 8 13 13 13 6 6 6 21 21 21 22 22 22 9 9 17 17 9 9 9 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 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 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 5 5 8 8 5 5 5 7 7 13 13 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 13 13 13 13 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">2 6 18 7 10 1 6 18 8 9 10 12 11 26 27 11 19 20 11 19 20 11 19 20 15 21 22 15 21 22 15 21 22 1 10 1 10 12 14 12 14 13 16 13 16 13 17 13 17 23 24 25 23 24 25 3 12 3 12 28 29 30 28 29 30 4 26 27 4 26 27 4 26 27 3 10 3 10 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-2.6326 -123.6738 115.359 1.4469 -178.7558 3.1074 125.3825 -115.5608 -2.118 178.2829 167.988 -12.0722 -179.9863 59.1995 -59.1502 -179.9429 -58.2844 60.2695 56.923 178.5815 -62.8646 -60.1543 61.5042 -179.942 178.2422 -60.2512 56.6712 56.0856 177.5922 -65.4853 -60.7134 60.7933 177.7157 0.1206 -179.6927 179.7194 -0.0939 179.727 -0.2667 0.1389 -179.8547 -179.7939 0.1807 -0.0138 179.9608 -0.0789 179.953 179.9147 -0.0534 -4.2943 114.9946 -123.0565 175.7122 -64.9989 56.95 -179.9876 0.073 0.0376 -179.9018 59.6416 179.2829 -60.9919 -120.3842 -0.7429 118.9823 -179.3518 -60.0433 61.2654 57.8493 177.1578 -61.5334 -57.1994 62.1091 -176.5821 -179.9661 -0.0266 0.0022 179.9416 9.9394 128.5153 -110.7969 -170.029 -51.4531 69.2348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10153 NPrTT= 50496 LenC2= 8961 LenP2D= 28573.</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= 214 RedAO= T EigKep= 1.37D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 30 out of a maximum of 194</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="99">0.00023 0.00145 0.00182 0.00389 0.00447 0.00470 0.00614 0.01273 0.01507 0.01586 0.01611 0.01662 0.01858 0.01984 0.02088 0.02153 0.02213 0.02282 0.03647 0.03703 0.04139 0.04906 0.04926 0.05504 0.05961 0.06944 0.07087 0.07118 0.07182 0.07215 0.07298 0.07331 0.08267 0.08328 0.08561 0.11131 0.11771 0.12103 0.12824 0.13542 0.15262 0.15553 0.15900 0.15982 0.16000 0.16002 0.16018 0.16036 0.16157 0.16392 0.16486 0.17098 0.19028 0.20274 0.21980 0.22316 0.23854 0.24124 0.24563 0.24891 0.25033 0.25210 0.26638 0.28261 0.29996 0.30323 0.30570 0.31787 0.32581 0.33013 0.33239 0.33672 0.33901 0.33974 0.34009 0.34101 0.34135 0.34183 0.34188 0.34213 0.34232 0.34248 0.34278 0.34315 0.34430 0.34670 0.34832 0.35291 0.41472 0.42578 0.43579 0.45032 0.45636 0.47816 0.48693 0.49980 0.52855 0.53139 0.54993</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59473952D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141579 0.00000183 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000159 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">3.65794 3.46098 2.78076 2.68748 2.67615 1.86852 2.78334 1.87133 2.89575 2.08212 2.92248 2.09498 2.09292 2.66890 2.65911 2.65676 2.69863 2.86946 2.68873 2.85875 2.89290 2.08797 2.09278 2.68850 2.87365 2.08038 2.09084 2.09078 2.10279 2.10194 2.09259 2.08072 2.08886 2.07907 2.09827 2.09680 1.52598 1.93913 1.92867 1.91083 1.85743 1.93672 1.88326 1.94877 1.86008 1.97183 1.96168 1.88274 1.89535 1.92154 1.93323 1.86607 2.01573 2.12703 2.13932 1.95520 2.20210 2.12535 2.04221 2.09427 2.14668 2.01962 2.13871 2.12482 1.95002 1.91907 1.92466 1.90307 1.89383 1.87125 2.08600 2.12314 2.07405 2.01443 2.11487 2.15386 1.92591 1.94975 1.94729 1.88423 1.88024 1.87354 1.86359 1.93374 1.93515 1.92211 1.91978 1.88975 1.93986 1.93385 1.93436 1.87407 1.87497 1.90464 1.94827 1.95745 1.95249 1.85811 1.86117 1.88071 0.40598 -1.71748 2.39677 -0.22896 2.94755 -0.49988 1.61589 -2.50644 0.35732 -2.83362 -3.08205 0.06719 -3.13894 1.05105 -1.04777 -3.09976 -0.97817 1.03833 1.11435 -3.04725 -1.03074 -0.98206 1.13952 -3.12716 -3.12258 -1.00697 1.05286 1.06130 -3.10627 -1.04643 -0.99893 1.11668 -3.10667 -0.01779 3.09064 -3.10966 -0.00123 -3.08431 0.04990 0.00443 3.13864 3.10391 -0.02781 0.00040 -3.13132 -0.00684 3.13405 -3.14081 0.00009 0.02681 2.12309 -2.06281 -3.12263 -1.02635 1.07094 -3.13685 -0.00310 -0.00504 3.12872 1.44900 -2.75191 -0.63475 -1.68214 0.40014 2.51729 -3.12674 -1.02608 1.05539 1.03158 3.13225 -1.06948 -1.00113 1.09953 -3.10219 3.13981 0.00650 -0.00110 -3.13442 0.01527 2.09881 -2.06879 -3.12702 -1.04348 1.07211</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00004 -0.00003 0.00001 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00006 0.00000 -0.00002 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00017 -0.00019 -0.00006 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00003 0.00003 0.00009 0.00001 0.00001 -0.00009 -0.00008 -0.00001 0.00000 0.00001 0.00008 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00014 -0.00005 0.00012 0.00000 0.00002 0.00000 -0.00009 -0.00006 -0.00009 0.00003 -0.00005 0.00006 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00005 -0.00001 0.00007 -0.00007 -0.00001 0.00001 -0.00006 0.00005 0.00003 -0.00028 0.00024 -0.00003 0.00004 0.00001 0.00000 0.00003 -0.00005 0.00001 0.00006 -0.00007 0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00000 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00029 -0.00025 -0.00044 -0.00013 -0.00028 0.00083 0.00001 0.00004 0.00000 0.00001 -0.00007 0.00000 0.00029 0.00024 0.00025 -0.00029 -0.00012 -0.00023 -0.00015 -0.00016 0.00002 0.00027 0.00247 0.00240 0.00131 0.00136 0.00134 -0.00032 -0.00034 -0.00033 -0.00033 -0.00035 -0.00034 -0.00033 -0.00036 -0.00035 -0.00072 -0.00071 -0.00074 -0.00066 -0.00066 -0.00069 -0.00067 -0.00066 -0.00069 0.00023 0.00007 -0.00002 -0.00018 -0.00002 -0.00008 0.00024 0.00018 -0.00011 0.00047 0.00007 0.00065 -0.00020 -0.00003 -0.00014 0.00003 -0.00018 -0.00019 -0.00014 -0.00024 -0.00025 -0.00019 -0.00010 -0.00003 -0.00068 -0.00061 0.00057 0.00042 0.00102 0.00118 0.00104 0.00163 -0.00018 -0.00024 -0.00025 -0.00020 -0.00027 -0.00027 -0.00016 -0.00023 -0.00023 0.00018 0.00010 0.00001 -0.00006 -0.00281 -0.00277 -0.00274 -0.00264 -0.00260 -0.00257</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">0.00022 -0.00004 -0.00004 0.00018 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00004 -0.00004 0.00002 0.00001 0.00009 0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00008 0.00004 0.00000 -0.00015 -0.00006 0.00011 0.00000 0.00010 0.00013 -0.00003 0.00002 -0.00007 -0.00005 0.00000 -0.00004 -0.00005 0.00007 0.00009 -0.00003 -0.00005 -0.00003 -0.00001 0.00003 0.00000 -0.00007 0.00007 -0.00007 0.00003 0.00000 -0.00003 0.00007 0.00000 0.00001 0.00001 -0.00002 0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00017 0.00011 0.00009 0.00006 -0.00009 0.00000 -0.00003 0.00002 -0.00003 -0.00002 0.00004 0.00001 -0.00003 -0.00007 -0.00005 0.00010 0.00002 -0.00003 -0.00015 0.00004 0.00012 -0.00013 0.00054 0.00090 0.00057 0.00058 0.00060 -0.00029 -0.00032 -0.00032 -0.00026 -0.00029 -0.00029 -0.00041 -0.00044 -0.00044 -0.00117 -0.00123 -0.00121 -0.00117 -0.00122 -0.00121 -0.00110 -0.00115 -0.00114 -0.00014 -0.00006 0.00012 0.00020 0.00006 0.00005 -0.00021 -0.00022 0.00008 -0.00011 -0.00002 -0.00020 0.00005 0.00004 0.00006 0.00005 0.00003 0.00004 0.00002 0.00002 0.00003 0.00001 0.00023 -0.00014 0.00041 0.00004 -0.00072 -0.00069 -0.00055 -0.00091 -0.00088 -0.00075 -0.00068 -0.00069 -0.00073 -0.00066 -0.00067 -0.00071 -0.00068 -0.00069 -0.00073 -0.00026 0.00012 -0.00025 0.00014 -0.00004 -0.00007 -0.00006 -0.00005 -0.00008 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">0.00039 -0.00022 -0.00010 0.00020 -0.00004 0.00002 0.00003 0.00002 -0.00004 0.00000 0.00005 0.00004 -0.00002 -0.00006 0.00000 0.00013 -0.00003 0.00003 -0.00008 0.00001 -0.00001 -0.00001 0.00000 0.00009 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00012 -0.00007 0.00009 0.00000 0.00002 -0.00002 -0.00012 -0.00008 -0.00001 0.00007 -0.00005 -0.00009 -0.00010 0.00015 0.00000 0.00008 0.00016 -0.00009 0.00006 -0.00007 -0.00008 0.00002 -0.00007 0.00001 0.00006 0.00016 -0.00010 -0.00006 -0.00002 -0.00006 0.00008 0.00003 -0.00035 0.00031 -0.00010 0.00007 0.00001 -0.00003 0.00010 -0.00005 0.00001 0.00008 -0.00009 0.00011 -0.00009 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00007 0.00008 -0.00004 -0.00001 -0.00001 0.00011 -0.00014 -0.00034 -0.00008 -0.00036 0.00083 -0.00002 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00027 0.00017 0.00020 -0.00019 -0.00011 -0.00026 -0.00031 -0.00012 0.00015 0.00014 0.00301 0.00329 0.00188 0.00194 0.00195 -0.00061 -0.00066 -0.00065 -0.00059 -0.00064 -0.00063 -0.00075 -0.00080 -0.00079 -0.00189 -0.00194 -0.00195 -0.00183 -0.00188 -0.00190 -0.00177 -0.00182 -0.00183 0.00009 0.00001 0.00010 0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.00004 0.00036 0.00005 0.00045 -0.00014 0.00002 -0.00007 0.00008 -0.00016 -0.00014 -0.00011 -0.00023 -0.00021 -0.00018 0.00012 -0.00017 -0.00028 -0.00057 -0.00015 -0.00026 0.00046 0.00028 0.00016 0.00088 -0.00085 -0.00093 -0.00097 -0.00086 -0.00094 -0.00098 -0.00084 -0.00092 -0.00096 -0.00008 0.00023 -0.00024 0.00007 -0.00285 -0.00284 -0.00280 -0.00270 -0.00268 -0.00264</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">3.65833 3.46076 2.78067 2.68768 2.67612 1.86854 2.78337 1.87135 2.89571 2.08212 2.92252 2.09502 2.09290 2.66883 2.65912 2.65690 2.69861 2.86949 2.68865 2.85876 2.89290 2.08796 2.09278 2.68859 2.87366 2.08038 2.09084 2.09079 2.10280 2.10196 2.09271 2.08065 2.08895 2.07907 2.09829 2.09679 1.52586 1.93905 1.92866 1.91090 1.85739 1.93663 1.88316 1.94892 1.86008 1.97191 1.96183 1.88266 1.89541 1.92147 1.93315 1.86609 2.01567 2.12703 2.13938 1.95536 2.20200 2.12529 2.04219 2.09421 2.14677 2.01965 2.13836 2.12513 1.94992 1.91915 1.92467 1.90304 1.89392 1.87120 2.08601 2.12322 2.07396 2.01454 2.11478 2.15383 1.92588 1.94977 1.94730 1.88425 1.88021 1.87354 1.86363 1.93367 1.93524 1.92207 1.91978 1.88973 1.93997 1.93371 1.93402 1.87399 1.87461 1.90547 1.94825 1.95751 1.95247 1.85810 1.86115 1.88072 0.40625 -1.71731 2.39697 -0.22915 2.94745 -0.50014 1.61558 -2.50656 0.35747 -2.83347 -3.07905 0.07048 -3.13706 1.05299 -1.04582 -3.10036 -0.97883 1.03768 1.11377 -3.04788 -1.03137 -0.98281 1.13873 -3.12795 -3.12447 -1.00891 1.05091 1.05947 -3.10816 -1.04833 -1.00069 1.11486 -3.10849 -0.01770 3.09065 -3.10956 -0.00121 -3.08427 0.04987 0.00446 3.13860 3.10388 -0.02745 0.00045 -3.13088 -0.00698 3.13407 -3.14088 0.00017 0.02665 2.12294 -2.06293 -3.12285 -1.02656 1.07075 -3.13673 -0.00327 -0.00532 3.12815 1.44885 -2.75217 -0.63429 -1.68187 0.40030 2.51818 -3.12759 -1.02701 1.05442 1.03072 3.13131 -1.07046 -1.00197 1.09862 -3.10315 3.13973 0.00672 -0.00134 -3.13435 0.01241 2.09597 -2.07159 -3.12972 -1.04616 1.06947</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">0.000095 0.000017 0.007382 0.001416</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.982683e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 14 14 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 5 7 13 34 15 35 6 18 11 19 20 8 9 10 12 14 13 16 15 21 22 13 17 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9357 1.8315 1.4715 1.4222 1.4162 0.9888 1.4729 0.9903 1.5324 1.1018 1.5465 1.1086 1.1075 1.4123 1.4071 1.4059 1.4281 1.5185 1.4228 1.5128 1.5309 1.1049 1.1074 1.4227 1.5207 1.1009 1.1064 1.1064 1.1128 1.1123 1.1074 1.1011 1.1054 1.1002 1.1104 1.1096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 5 13 15 1 1 1 2 2 6 5 5 5 11 11 19 2 2 8 1 1 7 7 7 12 8 8 13 6 6 6 15 15 21 9 9 13 3 3 10 9 9 9 23 23 24 4 4 4 11 11 26 10 10 10 28 28 29 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 7 34 35 2 6 18 6 18 18 11 19 20 19 20 20 8 9 9 7 10 10 12 14 14 13 16 16 15 21 22 21 22 22 13 17 17 10 12 12 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">87.432 111.1039 110.5047 109.4823 106.4231 110.9656 107.9029 111.6564 106.5749 112.9777 112.3957 107.8733 108.5957 110.0961 110.7662 106.9178 115.4931 121.8697 122.5738 112.0245 126.171 121.7738 117.0099 119.9928 122.9959 115.7154 122.5388 121.7432 111.7279 109.9548 110.2752 109.0377 108.5083 107.2147 119.5189 121.647 118.8341 115.4183 121.1731 123.407 110.3462 111.7127 111.5713 107.9586 107.7299 107.3457 106.7759 110.7951 110.8761 110.1287 109.9955 108.2745 111.1458 110.8017 110.8308 107.3762 107.428 109.1276 111.6275 112.1538 111.8697 106.4621 106.6372 107.7565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">8 8 8 5 5 7 7 7 5 5 34 34 35 35 35 1 1 1 2 2 2 18 18 18 5 5 5 19 19 19 20 20 20 2 2 9 9 2 2 8 8 1 1 7 7 7 7 14 14 7 7 7 12 12 12 8 8 16 16 8 8 8 13 13 13 6 6 6 21 21 21 22 22 22 9 9 17 17 9 9 9 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">5 5 5 8 8 5 5 5 7 7 13 13 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 13 13 13 13 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">2 6 18 7 10 1 6 18 8 9 10 12 11 26 27 11 19 20 11 19 20 11 19 20 15 21 22 15 21 22 15 21 22 1 10 1 10 12 14 12 14 13 16 13 16 13 17 13 17 23 24 25 23 24 25 3 12 3 12 28 29 30 28 29 30 4 26 27 4 26 27 4 26 27 3 10 3 10 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">23.261 -98.4043 137.3249 -13.1184 168.8825 -28.641 92.5836 -143.6084 20.4728 -162.3542 -176.5886 3.8496 -179.8482 60.2208 -60.0325 -177.6029 -56.0452 59.492 63.8478 -174.5944 -59.0573 -56.2679 65.2899 -179.173 -178.9109 -57.6954 60.3247 60.8082 -177.9763 -59.9562 -57.2344 63.9811 -177.9988 -1.0193 177.0808 -178.1703 -0.0702 -176.7181 2.8588 0.2536 179.8305 177.8411 -1.5935 0.023 -179.4116 -0.3918 179.5681 -179.9549 0.005 1.5361 121.6438 -118.1905 -178.9133 -58.8056 61.3601 -179.7283 -0.1773 -0.2887 179.2622 83.0214 -157.6727 -36.3687 -96.3796 22.9263 144.2303 -179.149 -58.7898 60.4692 59.1052 179.4644 -61.2765 -57.3607 62.9985 -177.7425 179.8981 0.3722 -0.0629 -179.5888 0.8746 120.2527 -118.533 -179.1652 -59.7872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.4407"
                                 y3="-2.2382"
                                 z3="-0.4052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0311"
                                 y3="0.3962"
                                 z3="-0.6431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.2973"
                                 y3="-0.2995"
                                 z3="0.5670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.9559"
                                 y3="1.0500"
                                 z3="0.4656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6271"
                                 y3="-0.9164"
                                 z3="-0.7686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.8196"
                                 y3="-0.9949"
                                 z3="0.1724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3023"
                                 y3="0.2558"
                                 z3="-0.3465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8066"
                                 y3="-1.0292"
                                 z3="-0.1816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1215"
                                 y3="1.3672"
                                 z3="-0.2070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1436"
                                 y3="-1.2344"
                                 z3="0.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.8327"
                                 y3="0.1085"
                                 z3="-0.1166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4689"
                                 y3="1.1718"
                                 z3="0.1006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9776"
                                 y3="-0.1230"
                                 z3="0.2656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5662"
                                 y3="2.7416"
                                 z3="-0.3836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.0479"
                                 y3="0.0077"
                                 z3="0.7945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6915"
                                 y3="-2.6120"
                                 z3="0.3044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3794"
                                 y3="2.3490"
                                 z3="0.2568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.9557"
                                 y3="-1.0247"
                                 z3="-1.8085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.3103"
                                 y3="-1.9722"
                                 z3="0.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.4869"
                                 y3="-0.8850"
                                 z3="1.2132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3801"
                                 y3="1.1000"
                                 z3="0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.1604"
                                 y3="0.0581"
                                 z3="-1.1626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.4835"
                                 y3="2.7369"
                                 z3="-0.6946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6126"
                                 y3="3.2985"
                                 z3="0.5582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.1126"
                                 y3="3.2834"
                                 z3="-1.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.5577"
                                 y3="-0.9518"
                                 z3="0.6617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.7589"
                                 y3="0.1157"
                                 z3="1.8448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.5543"
                                 y3="-3.1980"
                                 z3="-0.6107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.7619"
                                 y3="-2.6256"
                                 z3="0.5308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.1847"
                                 y3="-3.1172"
                                 z3="1.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.8714"
                                 y3="3.3156"
                                 z3="0.2814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9259"
                                 y3="2.2866"
                                 z3="1.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.0954"
                                 y3="2.3819"
                                 z3="-0.5715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.7993"
                                 y3="0.5217"
                                 z3="0.4528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.7194"
                                 y3="0.9614"
                                 z3="1.0612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.20229999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.710209 0.000000 5.210794 5.508193 0.000000 6.479813 5.090219 10.342125 0.000000 1.812942 1.447026 6.104335 4.912076 0.000000 2.745648 2.408097 7.161673 3.755524 1.521085 0.000000 2.602985 1.373186 4.135561 6.360450 2.296694 3.402906 0.000000 1.751410 2.371052 3.643879 7.104460 2.506030 3.643600 1.390229 0.000000 3.934293 2.401398 3.669151 7.116361 3.617323 4.610394 1.387717 2.417135 0.000000 2.822665 3.650713 2.389087 8.422370 3.888188 4.969200 2.415262 1.386990 2.814836 0.000000 4.134725 2.865124 8.168884 2.394443 2.517974 1.525577 4.144005 4.777205 5.112396 6.130087 0.000000 4.511065 3.661235 2.392760 8.433583 4.679028 5.715591 2.394391 2.772594 1.395810 2.428213 6.394368 0.000000 4.075392 4.143064 1.365138 9.012400 4.785636 5.863141 2.770449 2.394666 2.426758 1.396605 6.824944 1.400895 0.000000 5.080622 2.849493 4.906428 6.791203 4.282494 5.072890 2.500044 3.783851 1.492823 4.307614 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2882 -5.0451 -5.2431 16.7223 -9.3841 1.9138</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.3584 50.4725 4.8845 32.6782 8.1884 60.1400 -12.5650 15.8215 3.2243 -5.5648</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.057529">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-0.982408"
                                 y3="0.277224"
                                 z3="-1.372623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="4.065891"
                                 y3="-0.343316"
                                 z3="0.970996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-5.67256"
                                 y3="1.147426"
                                 z3="0.896322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.989368"
                                 z3="-1.218144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.632193"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.422851"
                                 y3="2.747318"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 y3="2.377443"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="-2.262415"
                                 y3="-1.152895"
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                                 y3="0.37411"
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                                 x3="3.383083"
                                 y3="-2.651465"
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.804947"
                                 y3="-3.37385"
                                 z3="0.646935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.69558"
                                 y3="3.336268"
                                 z3="0.316737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.435573"
                                 y3="2.390927"
                                 z3="1.618439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.143489"
                                 y3="2.374682"
                                 z3="-0.029021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.491177"
                                 y3="0.515971"
                                 z3="1.212743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.272228"
                                 y3="1.201262"
                                 z3="1.682534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.20229999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.742799 0.000000 5.292372 5.600262 0.000000 6.655026 5.282318 9.852173 0.000000 1.935700 1.471516 6.215525 4.969524 0.000000 2.866660 2.485518 6.795343 3.807526 1.532366 0.000000 2.699802 1.422156 4.183727 6.245273 2.386400 3.233705 0.000000 1.831474 2.397110 3.667962 6.969466 2.604526 3.453935 1.412321 0.000000 4.058818 2.473008 3.768260 6.818065 3.701641 4.355893 1.407142 2.472773 0.000000 2.893131 3.712762 2.399924 8.140353 3.995310 4.694235 2.462170 1.405898 2.910221 0.000000 4.289055 3.048181 7.903684 2.411325 2.558445 1.546508 4.085206 4.700187 4.944630 5.968361 0.000000 4.634896 3.744662 2.472923 8.012969 4.781399 5.393547 2.417556 2.817261 1.428056 2.505490 6.163240 0.000000 4.153672 4.186320 1.416160 8.570348 4.864248 5.500306 2.768135 2.395174 2.462817 1.422817 6.563479 1.422693 0.000000 5.201135 2.919738 5.062125 6.501588 4.335952 4.861058 2.534159 3.852433 1.518453 4.427797 4.980890 2.589751 3.878862 0.000000 5.407690 4.437989 8.721156 1.472881 3.915695 2.547174 5.268123 5.789529 5.996761 6.920254 1.530858 7.096952 7.470211 5.992175 0.000000 3.306980 4.953328 2.826581 9.137511 4.893382 5.521001 3.861509 2.559880 4.422922 1.512786 6.950435 3.890145 2.564714 5.940525 7.811268 0.000000 6.155348 5.044856 2.891625 8.953319 6.201680 6.733303 3.834231 4.336597 2.574994 3.871703 7.334086 1.520671 2.534413 3.052917 8.169790 5.093769 0.000000 2.504430 2.074699 7.106969 5.124898 1.101811 2.209146 3.226692 3.474752 4.493331 4.862837 2.823792 5.638734 5.756506 4.954527 4.259463 5.680061 7.031870 0.000000 2.971599 3.419407 7.374397 4.135303 2.149405 1.108615 4.102168 4.007935 5.316564 5.170366 2.190637 6.247220 6.156583 5.935279 2.807631 5.728782 7.639294 2.559295 0.000000 3.014881 2.719198 6.095052 4.137715 2.158041 1.107523 2.994884 3.141161 3.948644 4.177637 2.198375 4.809600 4.873762 4.582267 2.789319 5.025882 6.097970 3.102020 1.780512 0.000000 4.614616 2.704489 7.612589 2.632991 2.792912 2.186053 3.728119 4.640258 4.333694 5.876589 1.104907 5.631020 6.251563 4.103652 2.160514 7.040838 6.668931 3.124215 3.103950 2.563698 0.000000 4.604012 3.448193 8.680859 2.611262 2.819547 2.192058 4.691122 5.283824 5.633850 6.631587 1.107450 6.918380 7.309723 5.605297 2.155532 7.565358 8.120598 2.636546 2.534109 3.114151 1.780881 0.000000 5.030500 2.413960 5.915837 5.675656 3.807621 4.304421 2.611484 4.023451 2.163351 4.894397 4.190424 3.485497 4.625638 1.100887 5.284618 6.379579 4.135208 4.278183 5.396562 4.236837 3.249913 4.700057 0.000000 5.923952 3.713720 5.303990 6.448374 5.022401 5.256509 3.283222 4.519802 2.184711 4.959790 5.249457 2.921536 4.257964 1.106426 6.016325 6.450041 3.025276 5.728594 6.339700 4.818533 4.324496 5.995501 1.785288 0.000000 5.877840 3.647721 5.317576 7.425346 5.112892 5.818309 3.261657 4.501216 2.182921 4.953059 5.919272 2.935577 4.265561 1.106394 7.000205 6.439191 3.057144 5.602108 6.877694 5.617171 5.017337 6.433802 1.782668 1.782753 0.000000 5.491249 5.044868 9.192745 2.138068 4.222349 2.789562 5.861535 6.157477 6.742403 7.269958 2.180405 7.779089 7.980778 6.905153 1.112750 7.978133 8.941517 4.484260 2.590768 3.118187 3.088185 2.515930 6.220935 6.987661 7.919197 0.000000 5.520911 4.571670 8.199326 2.138736 4.217527 2.800900 5.127729 5.627914 5.697948 6.601853 2.178360 6.659791 7.031361 5.741047 1.112300 7.501605 7.641854 4.799543 3.175386 2.584222 2.508858 3.083690 5.198581 5.602686 6.805935 1.803231 0.000000 3.554473 5.332574 3.312546 9.829848 5.267985 6.115887 4.331334 3.048694 4.927508 2.173330 7.545558 4.422445 3.144577 6.416678 8.530569 1.107350 5.587492 5.892123 6.286206 5.779783 7.638831 8.041289 6.830478 7.053313 6.776625 8.677488 8.325497 0.000000 4.352168 5.815934 2.411356 9.822639 5.848278 6.344066 4.607949 3.434641 4.918960 2.164246 7.742225 4.106813 2.695275 6.419930 8.490512 1.101071 5.065915 6.696930 6.569048 5.713983 7.790681 8.440551 6.990321 6.795875 6.894125 8.674557 8.061600 1.779561 0.000000 2.942635 5.017799 3.794868 8.741695 4.642945 5.088409 4.135405 2.754398 4.933488 2.167874 6.593548 4.622462 3.406750 6.418760 7.349836 1.105376 5.916420 5.418269 5.103472 4.621260 6.850873 7.185940 6.716875 6.904425 7.042632 7.377165 7.074148 1.783620 1.797730 0.000000 6.633688 5.073389 3.980596 8.669067 6.365808 6.854912 4.078804 4.881602 2.682453 4.682070 7.228498 2.180857 3.460120 2.559585 8.051187 6.015924 1.100196 7.132384 7.846060 6.284291 6.433488 7.987357 3.652741 2.352308 2.404807 8.919304 7.548898 6.505534 6.079762 6.777016 0.000000 6.667936 5.738706 2.879682 9.220945 6.782688 7.118714 4.490909 4.851920 3.320260 4.226874 7.740295 2.195169 2.866048 3.819861 8.403105 5.295021 1.110357 7.701036 7.981170 6.345470 7.118573 8.619534 4.878141 3.529664 3.983040 9.150077 7.746996 5.922231 5.067692 6.069219 1.770787 0.000000 6.641097 5.699071 2.897165 9.935654 6.859820 7.554606 4.476069 4.842767 3.306675 4.226473 8.217695 2.191037 2.872460 3.799459 9.142997 5.294849 1.109581 7.617251 8.429816 6.982486 7.563484 8.938812 4.864302 3.931370 3.531182 9.892616 8.666009 5.602380 5.210577 6.242701 1.772184 1.793191 0.000000 6.103023 6.058155 0.988779 10.188248 6.833486 7.374737 4.642918 4.381754 3.935001 3.243061 8.358542 2.516849 1.991024 5.019883 9.141206 3.811820 2.370637 7.731412 8.040501 6.639564 7.957575 9.169751 5.984174 5.125843 5.167626 9.697526 8.564446 4.275297 3.357081 4.760953 3.461368 2.189600 2.262228 0.000000 7.421052 6.178189 10.477056 0.990268 5.829040 4.554819 7.055987 7.727654 7.584444 8.834625 3.285809 8.712338 9.246389 7.273503 2.030494 9.782508 9.602299 6.032362 4.769650 4.762128 3.545859 3.528120 6.505149 7.114298 8.221062 2.412706 2.412519 10.529439 10.411059 9.340496 9.319079 9.780634 10.620428 10.795425 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6292844 0.2349154 0.1919134</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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10153 NPrTT= 50496 LenC2= 9019 LenP2D= 28643.</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= 214 RedAO= T EigKep= 1.81D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35.</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">-1128.46147445112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.55401108508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092536633959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.83753717092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283526085841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.84190944861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004372277690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85693328688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015023838269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85803843657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001105149690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85808991445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051477883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85809901414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009099688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85810038366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001369519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826381457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163430906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826420140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000386831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826406740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826429170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826429641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826429678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826429682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.85826429680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1128.85826430</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">1.125692530777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.377585908978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.760433044421e+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=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   402653184 MDV=   137868094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868094 LenY=   137821857</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.78724397e-02 2.90912927e-01 4.42776719e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006514260 -0.050312614 0.003013016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010557360 0.003520927 -0.003503699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024760905 -0.025862541 0.008858435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009807655 0.025421366 -0.016293748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046063706 0.005109869 -0.007708290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004880027 0.006566888 0.002964458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023637827 0.015649444 0.004977501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012870881 0.013731975 0.001796672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008097821 0.006221321 -0.003241967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012707686 -0.016998157 0.004465700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006762626 0.003680813 -0.000656757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327898 0.010943398 0.002183600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021517056 0.014234422 -0.006917245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009496099 0.006112192 -0.003895329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011733521 -0.009804265 -0.000351891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004416897 -0.007268133 0.000995055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005711185 0.001796671 0.003759886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978547 -0.000070516 -0.006466747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001032237 -0.007536831 -0.001298227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006124956 -0.003030993 0.004558194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003489526 0.003555309 0.001932050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004332861 -0.001214121 -0.006313113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004555007 -0.003369736 -0.000525560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001756686 0.007112736 0.004183191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004116411 0.006541683 -0.001993112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000498082 -0.015019932 -0.000172647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008798767 -0.004403096 0.011093968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003224171 -0.006967325 -0.004530384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004078182 0.004168792 0.000843101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004479492 -0.006649220 0.003529623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004117377 0.002152405 -0.002102754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007558526 0.000650403 0.006273943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008957820 0.003720872 -0.005346609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009523274 0.013162556 -0.000743363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015681248 0.004453438 0.006633051</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050312614</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010880047</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88498678843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88499880057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012012140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88499874103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88499882073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88499882341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88499882402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88499882406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88499882406</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">-1128.88499882</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.124212725454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.341599817467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743411489887e+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=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   402653184 MDV=   137868094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868094 LenY=   137821857</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-88.090542 -18.795381 -18.786254 -18.757541 -9.990287 -9.956572 -9.953983 -9.945357 -9.931123 -9.915814 -9.913973 -9.913418 -9.907557 -9.905912 -9.894750 -9.889727 -9.882615 -7.691617 -5.714383 -5.710672 -5.700683 -0.975899 -0.962777 -0.922377 -0.785437 -0.745606 -0.726542 -0.694994 -0.689589 -0.656549 -0.640895 -0.611433 -0.586043 -0.565845 -0.541692 -0.525788 -0.507477 -0.484215 -0.456971 -0.448485 -0.445482 -0.420593 -0.408999 -0.393896 -0.391014 -0.375525 -0.367481 -0.364734 -0.363591 -0.356086 -0.353495 -0.342273 -0.339580 -0.334974 -0.328621 -0.323487 -0.318628 -0.308972 -0.307111 -0.295731 -0.286693 -0.281139 -0.275391 -0.254052 -0.230606 -0.216869 -0.188341 -0.166147 -0.029508 -0.025748 -0.009082 0.023183 0.036693 0.040388 0.060453 0.083934 0.095773 0.099356 0.101573 0.111581 0.116154 0.124917 0.129239 0.132943 0.137322 0.146917 0.150748 0.154375 0.163191 0.165972 0.170096 0.180233 0.184529 0.189927 0.194015 0.195024 0.204000 0.208038 0.210252 0.219438 0.233430 0.239071 0.250907 0.257600 0.260010 0.261913 0.283481 0.286110 0.293779 0.296869 0.298605 0.309280 0.317222 0.321764 0.326291 0.336746 0.349989 0.358365 0.368103 0.368660 0.383881 0.387552 0.398480 0.404686 0.409619 0.426824 0.428628 0.436094 0.437731 0.447316 0.449262 0.462453 0.473240 0.484648 0.497716 0.500074 0.525769 0.545001 0.570565 0.582055 0.595950 0.599866 0.607536 0.627876 0.650480 0.665652 0.688320 0.719967 0.741554 0.744870 0.770817 0.793854 0.802515 0.816338 0.844789 0.857267 0.886398 0.889555 0.905089 0.918469 0.927709 0.943170 0.959789 0.971551 0.989592 1.009384 1.014287 1.021052 1.027370 1.040181 1.055832 1.064461 1.098073 1.100532 1.111397 1.121602 1.126811 1.142084 1.166601 1.174949 1.193299 1.195731 1.234174 1.237848 1.259608 1.266647 1.295633 1.312344 1.359956 1.409863 1.653135 1.716691 1.803361 5.140195 5.163586 5.253705 7.537317 22.296204 22.460318 22.540145 22.580803 22.586579 22.617422 22.629818 22.632899 22.652863 22.662301 22.689803 22.739755 22.851925 41.482919 41.524300 41.571635 191.803847</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">121.095911 29.116215 29.116971 29.119192 15.959682 15.955509 15.953771 15.960365 15.952753 15.954990 15.954678 15.955134 15.956947 15.955920 15.957070 15.955769 15.955849 18.392801 17.454093 17.458829 17.473248 2.459084 2.564318 2.548433 1.618008 1.688963 1.486067 1.863639 1.612030 1.499648 1.445877 1.758772 1.586393 1.852206 1.575428 1.431127 1.725233 1.487168 1.550695 1.569542 1.270046 1.355531 1.244962 0.984981 1.428340 1.360985 1.066468 1.117826 1.291870 1.369823 1.242836 1.307266 1.670164 1.414785 1.382632 1.374667 1.728078 1.537564 1.708757 1.259014 1.833331 1.965525 2.003626 1.967339 1.569571 2.173005 1.606002 1.893038 1.591546 1.940912 1.909026 1.974884 1.438966 1.783863 2.329323 1.286625 1.482907 1.417066 1.042073 1.310749 1.222180 1.450165 0.958215 1.266552 1.415070 1.669792 1.315567 1.395824 1.107338 1.428746 1.310411 1.180366 1.415822 1.472035 1.397520 1.312284 1.338692 1.668369 1.513567 1.610657 1.659500 1.183483 1.243840 1.464879 1.426526 1.503297 1.664237 1.398569 1.317410 1.639635 1.503253 1.609153 1.574793 1.542196 1.687105 1.579041 1.778744 2.051958 1.620034 2.171773 2.018635 2.049114 1.767794 2.261149 2.478073 2.270812 2.149883 2.042959 2.034413 1.826856 2.188528 2.050979 1.985405 2.068655 2.136006 1.935585 2.028714 2.039986 1.979818 2.765409 2.435730 2.271846 2.697590 2.833592 2.642136 2.616625 2.263152 2.510305 2.563793 2.526106 2.590662 2.521333 2.565675 2.611100 2.789853 2.911358 3.152846 2.815495 2.758540 3.009789 3.125211 2.775842 2.802097 2.671009 3.014507 2.927532 2.875813 2.707772 2.563083 2.725464 2.750526 2.655870 2.823934 2.752738 2.842284 2.684254 2.632967 2.850063 2.724813 2.909476 2.843016 2.779120 2.914015 2.984319 2.770480 2.884238 3.288199 2.636686 2.681941 3.046973 4.573573 5.106902 5.428807 13.840542 13.888274 13.861714 29.815931 57.409935 57.410067 57.400668 57.412183 57.414540 57.393451 57.395787 57.394896 57.390804 57.377191 57.396166 57.397958 57.391503 105.852197 105.846066 105.840476 495.366405</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.124212725454D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8054.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 03:09:06 2017</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.302391 -0.233222 -0.413626 -0.430743 -0.486161 -0.323277 0.321985 -0.720682 0.224216 0.456864 -0.361893 0.242455 -0.091451 -0.864901 -0.359718 -0.852298 -0.917430 0.289075 0.208267 0.229361 0.246717 0.210991 0.273926 0.230935 0.229145 0.185891 0.192628 0.233345 0.274290 0.233089 0.280699 0.234495 0.238659 0.372643 0.343332</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">-9.95657 -9.95398 -9.94536 -9.93112 -9.91581 -9.91397 -9.91342 -9.90756 -9.90591 -9.89475 -9.88973 -9.88262 -7.69162 -5.71438 -5.71067 -5.70068 -0.97590 -0.96278 -0.92238 -0.78544 -0.74561 -0.72654 -0.69499 -0.68959 -0.65655 -0.64090 -0.61143 -0.58604 -0.56584 -0.54169 -0.52579 -0.50748 -0.48422 -0.45697 -0.44848 -0.44548 -0.42059 -0.40900 -0.39390 -0.39101 -0.37553 -0.36748 -0.36473 -0.36359 -0.35609 -0.35349 -0.34227 -0.33958 -0.33497 -0.32862 -0.32349 -0.31863 -0.30897 -0.30711 -0.29573 -0.28669 -0.28114 -0.27539 -0.25405 -0.23061 -0.21687 -0.18834 -0.16615</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.02951 -0.02575 -0.00908 0.02318 0.03669 0.04039 0.06045 0.08393 0.09577 0.09936 0.10157 0.11158 0.11615 0.12492 0.12924 0.13294 0.13732 0.14692 0.15075 0.15437 0.16319 0.16597 0.17010 0.18023 0.18453 0.18993 0.19401 0.19502 0.20400 0.20804 0.21025 0.21944 0.23343 0.23907 0.25091 0.25760 0.26001 0.26191 0.28348 0.28611 0.29378 0.29687 0.29860 0.30928 0.31722 0.32176 0.32629 0.33675 0.34999 0.35837 0.36810 0.36866 0.38388 0.38755 0.39848 0.40469 0.40962 0.42682 0.42863 0.43609 0.43773 0.44732 0.44926 0.46245 0.47324 0.48465 0.49772 0.50007 0.52577 0.54500 0.57057 0.58206 0.59595 0.59987 0.60754 0.62788 0.65048 0.66565 0.68832 0.71997 0.74155 0.74487 0.77082 0.79385 0.80251 0.81634 0.84479 0.85727 0.88640 0.88955 0.90509 0.91847 0.92771 0.94317 0.95979 0.97155 0.98959 1.00938 1.01429 1.02105 1.02737 1.04018 1.05583 1.06446 1.09807 1.10053 1.11140 1.12160 1.12681 1.14208 1.16660 1.17495 1.19330 1.19573 1.23417 1.23785 1.25961 1.26665 1.29563 1.31234 1.35996 1.40986 1.65313 1.71669 1.80336 5.14019 5.16359 5.25371 7.53732 22.29620 22.46032 22.54014 22.58080 22.58658 22.61742 22.62982 22.63290 22.65286 22.66230 22.68980 22.73976 22.85193 41.48292 41.52430 41.57164 191.80385</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="214">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.204034 -0.258725 -0.432401 -0.450971 -0.415999 -0.318410 0.345276 -0.616287 0.234450 0.339501 -0.342654 0.239399 -0.073657 -0.845341 -0.338809 -0.816428 -0.901580 0.268589 0.214156 0.230232 0.238431 0.210190 0.271719 0.225620 0.230869 0.186122 0.191728 0.240419 0.261460 0.226019 0.271079 0.230497 0.240484 0.368390 0.342597</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.54011696e-02 4.92509735e-01 1.02563167e+00</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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1408 1.2518 2.6069</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8953</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.0100 -6.3506 2.9240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6207 -2.5288 -3.0919 15.0100 -6.3506 2.9240</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.5373 59.8146 53.1097 29.8506 16.7050 82.7893 -20.1782 22.7348 16.7266 -4.0237</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4737.8672 -1851.6629 -563.3678 250.0599 -365.5775 8.8909 -107.0189 -47.4766 -77.8395 -1149.6059 -760.3747 -404.9847 78.5028 -10.6199 -7.6832</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">-1128.8849988</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.65E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.706E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.1788712,-1.8801125,-2.2987587,11.159589,-4.7215192,2.1739216</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0554012 0.4925097 1.0256317</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="-0.37799432"
                        y3="-2.37953047"
                        z3="-1.05752947">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000057994 -0.000026031 0.000018901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000066841 0.000016563 -0.000050852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006268 0.000017378 -0.000046375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018484 -0.000015885 -0.000008779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022502 0.000001391 0.000026534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016671 0.000005268 -0.000003685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000087462 -0.000020540 0.000028530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000073010 -0.000003078 -0.000018676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007119 -0.000005962 0.000006404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000038233 0.000017768 0.000104526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004917 -0.000001058 0.000010089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009044 0.000020656 -0.000039395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016164 -0.000036981 0.000018086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009731 0.000002161 -0.000013945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010826 0.000011095 -0.000010128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000031262 -0.000012138 0.000089369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007598 -0.000002769 -0.000002394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011710 -0.000002189 0.000002415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007571 -0.000007967 0.000008768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000998 0.000004873 -0.000007052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011462 -0.000000268 0.000004275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007716 -0.000003594 -0.000003303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000807 -0.000004242 -0.000008794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006200 0.000000202 -0.000008130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000521 -0.000003213 -0.000003568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000631 -0.000000346 -0.000007483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002342 -0.000007797 0.000004995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006589 -0.000045328 -0.000012139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000013104 0.000059010 -0.000042666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000069150 -0.000002041 -0.000060366</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003390 0.000001443 -0.000003753</array>
                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                  </atom>
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                        x3="-0.98240793"
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                        x3="4.06589077"
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                        y3="-0.96608483"
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                        y3="0.21706128"
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                        x3="0.78349761"
                        y3="-1.08227956"
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                        x3="2.78880607"
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                        x3="0.42285056"
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.20229999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000127577</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.37799"
                        y3="-2.37953"
                        z3="-1.05753"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.98241"
                        y3="0.27722"
                        z3="-1.37262"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.06589"
                        y3="-0.34332"
                        z3="0.9710"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.67256"
                        y3="1.14743"
                        z3="0.89632"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.71538"
                        y3="-0.98937"
                        z3="-1.21814"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63219"
                        y3="-0.96609"
                        z3="0.00947"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.28497"
                        y3="0.21706"
                        z3="-0.73024"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7835"
                        y3="-1.08228"
                        z3="-0.48975"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.01416"
                        y3="1.37859"
                        z3="-0.41529"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.04992"
                        y3="-1.29515"
                        z3="0.08244"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.75115"
                        y3="0.09465"
                        z3="-0.11082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3067"
                        y3="1.19582"
                        z3="0.16374"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.78881"
                        y3="-0.12158"
                        z3="0.40056"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.42285"
                        y3="2.74732"
                        z3="-0.70273"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.64125"
                        y3="0.12316"
                        z3="1.13435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.60624"
                        y3="-2.67896"
                        z3="0.33561"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.18854"
                        y3="2.37744"
                        z3="0.53599"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.26242"
                        y3="-1.1529"
                        z3="-2.16048"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.07526"
                        y3="-1.97601"
                        z3="0.12245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.01295"
                        y3="-0.78331"
                        z3="0.90933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.30748"
                        y3="1.09556"
                        z3="-0.25968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.38691"
                        y3="-0.1165"
                        z3="-0.99267"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.58694"
                        y3="2.64611"
                        z3="-1.12938"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.34561"
                        y3="3.36074"
                        z3="0.21483"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.03938"
                        y3="3.3129"
                        z3="-1.42669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10571"
                        y3="-0.87502"
                        z3="1.29597"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.0329"
                        y3="0.37411"
                        z3="2.03109"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0704"
                        y3="-3.09639"
                        z3="-0.57901"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.38308"
                        y3="-2.65147"
                        z3="1.11542"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.80495"
                        y3="-3.37385"
                        z3="0.64694"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.69558"
                        y3="3.33627"
                        z3="0.31674"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.43557"
                        y3="2.39093"
                        z3="1.61844"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.14349"
                        y3="2.37468"
                        z3="-0.02902"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.49118"
                        y3="0.51597"
                        z3="1.21274"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.27223"
                        y3="1.20126"
                        z3="1.68253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.20229999999987</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/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/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-26392.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=000127577-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000127577</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000546 0.000090 0.118632 0.029260</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.326683e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1345.0905873447</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-0.377994"
                                 y3="-2.37953"
                                 z3="-1.057529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.982408"
                                 y3="0.277224"
                                 z3="-1.372623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.065891"
                                 y3="-0.343316"
                                 z3="0.970996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.67256"
                                 y3="1.147426"
                                 z3="0.896322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.715375"
                                 y3="-0.989368"
                                 z3="-1.218144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.632193"
                                 y3="-0.966085"
                                 z3="0.009474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.28497"
                                 y3="0.217061"
                                 z3="-0.730236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.783498"
                                 y3="-1.08228"
                                 z3="-0.48975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.014162"
                                 y3="1.378585"
                                 z3="-0.415291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.049925"
                                 y3="-1.295148"
                                 z3="0.082438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.751148"
                                 y3="0.09465"
                                 z3="-0.110818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.306704"
                                 y3="1.195823"
                                 z3="0.163741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.788806"
                                 y3="-0.12158"
                                 z3="0.40056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.422851"
                                 y3="2.747318"
                                 z3="-0.70273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.641249"
                                 y3="0.123159"
                                 z3="1.134346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.606236"
                                 y3="-2.678963"
                                 z3="0.335607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.188543"
                                 y3="2.377443"
                                 z3="0.535994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.262415"
                                 y3="-1.152895"
                                 z3="-2.160478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.075258"
                                 y3="-1.976014"
                                 z3="0.122449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.012946"
                                 y3="-0.783311"
                                 z3="0.909327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.307479"
                                 y3="1.095558"
                                 z3="-0.259683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.386913"
                                 y3="-0.116503"
                                 z3="-0.992669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.586941"
                                 y3="2.646115"
                                 z3="-1.129382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.345608"
                                 y3="3.36074"
                                 z3="0.214834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.039377"
                                 y3="3.312901"
                                 z3="-1.426691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.105709"
                                 y3="-0.875022"
                                 z3="1.295974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.032902"
                                 y3="0.37411"
                                 z3="2.03109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.070398"
                                 y3="-3.096392"
                                 z3="-0.579013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.383083"
                                 y3="-2.651465"
                                 z3="1.115421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.804947"
                                 y3="-3.37385"
                                 z3="0.646935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.69558"
                                 y3="3.336268"
                                 z3="0.316737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.435573"
                                 y3="2.390927"
                                 z3="1.618439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.143489"
                                 y3="2.374682"
                                 z3="-0.029021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.491177"
                                 y3="0.515971"
                                 z3="1.212743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.272228"
                                 y3="1.201262"
                                 z3="1.682534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.20229999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.742798 0.000000 5.292371 5.600263 0.000000 6.655027 5.282318 9.852173 0.000000 1.935700 1.471516 6.215525 4.969524 0.000000 2.866659 2.485518 6.795344 3.807527 1.532365 0.000000 2.699801 1.422156 4.183728 6.245273 2.386400 3.233705 0.000000 1.831473 2.397111 3.667963 6.969467 2.604526 3.453936 1.412321 0.000000 4.058817 2.473009 3.768260 6.818065 3.701641 4.355893 1.407142 2.472773 0.000000 2.893130 3.712762 2.399925 8.140353 3.995310 4.694234 2.462170 1.405898 2.910221 0.000000 4.289055 3.048181 7.903685 2.411326 2.558444 1.546509 4.085206 4.700188 4.944631 5.968361 0.000000 4.634895 3.744662 2.472923 8.012969 4.781400 5.393547 2.417556 2.817261 1.428056 2.505490 6.163241 0.000000 4.153671 4.186320 1.416160 8.570348 4.864248 5.500306 2.768135 2.395174 2.462817 1.422817 6.563479 1.422693 0.000000 5.201135 2.919739 5.062126 6.501589 4.335953 4.861059 2.534160 3.852434 1.518453 4.427797 4.980891 2.589751 3.878862 0.000000 5.407690 4.437989 8.721156 1.472882 3.915695 2.547174 5.268123 5.789529 5.996761 6.920254 1.530858 7.096952 7.470211 5.992176 0.000000 3.306980 4.953328 2.826581 9.137512 4.893383 5.521001 3.861509 2.559880 4.422922 1.512786 6.950436 3.890144 2.564714 5.940525 7.811268 0.000000 6.155347 5.044856 2.891625 8.953319 6.201679 6.733303 3.834231 4.336597 2.574994 3.871704 7.334086 1.520670 2.534413 3.052916 8.169790 5.093769 0.000000 2.504431 2.074698 7.106969 5.124899 1.101811 2.209146 3.226692 3.474752 4.493331 4.862837 2.823792 5.638734 5.756506 4.954528 4.259464 5.680060 7.031870 0.000000 2.971600 3.419407 7.374398 4.135303 2.149405 1.108615 4.102168 4.007935 5.316564 5.170366 2.190637 6.247221 6.156583 5.935280 2.807631 5.728782 7.639294 2.559296 0.000000 3.014881 2.719198 6.095052 4.137715 2.158041 1.107524 2.994884 3.141162 3.948644 4.177636 2.198376 4.809599 4.873762 4.582268 2.789319 5.025882 6.097969 3.102020 1.780512 0.000000 4.614616 2.704489 7.612589 2.632992 2.792912 2.186053 3.728118 4.640259 4.333693 5.876589 1.104907 5.631020 6.251563 4.103652 2.160514 7.040838 6.668930 3.124215 3.103950 2.563698 0.000000 4.604012 3.448194 8.680859 2.611262 2.819547 2.192059 4.691122 5.283825 5.633850 6.631587 1.107449 6.918381 7.309723 5.605298 2.155532 7.565359 8.120598 2.636547 2.534109 3.114152 1.780881 0.000000 5.030500 2.413960 5.915837 5.675656 3.807621 4.304421 2.611484 4.023451 2.163351 4.894397 4.190424 3.485498 4.625638 1.100888 5.284618 6.379579 4.135208 4.278183 5.396562 4.236837 3.249912 4.700057 0.000000 5.923952 3.713720 5.303991 6.448374 5.022401 5.256509 3.283223 4.519802 2.184711 4.959790 5.249457 2.921536 4.257965 1.106425 6.016326 6.450042 3.025276 5.728594 6.339701 4.818533 4.324495 5.995501 1.785288 0.000000 5.877839 3.647722 5.317576 7.425346 5.112892 5.818309 3.261657 4.501216 2.182921 4.953059 5.919273 2.935577 4.265561 1.106394 7.000205 6.439191 3.057144 5.602107 6.877694 5.617171 5.017337 6.433802 1.782668 1.782753 0.000000 5.491248 5.044868 9.192745 2.138069 4.222349 2.789562 5.861535 6.157477 6.742403 7.269957 2.180404 7.779088 7.980777 6.905153 1.112750 7.978133 8.941516 4.484261 2.590767 3.118187 3.088185 2.515930 6.220934 6.987661 7.919197 0.000000 5.520911 4.571670 8.199326 2.138737 4.217526 2.800900 5.127729 5.627914 5.697947 6.601852 2.178360 6.659790 7.031361 5.741047 1.112300 7.501605 7.641853 4.799543 3.175386 2.584221 2.508858 3.083690 5.198580 5.602686 6.805935 1.803231 0.000000 3.554473 5.332573 3.312546 9.829848 5.267985 6.115887 4.331333 3.048693 4.927508 2.173330 7.545558 4.422445 3.144577 6.416678 8.530569 1.107350 5.587492 5.892122 6.286206 5.779783 7.638831 8.041290 6.830477 7.053313 6.776625 8.677487 8.325497 0.000000 4.352167 5.815934 2.411356 9.822640 5.848279 6.344066 4.607949 3.434641 4.918960 2.164246 7.742226 4.106813 2.695275 6.419930 8.490512 1.101071 5.065915 6.696930 6.569048 5.713983 7.790681 8.440552 6.990321 6.795875 6.894125 8.674557 8.061600 1.779561 0.000000 2.942635 5.017799 3.794868 8.741696 4.642945 5.088408 4.135405 2.754397 4.933488 2.167873 6.593548 4.622461 3.406749 6.418760 7.349836 1.105376 5.916419 5.418269 5.103473 4.621261 6.850873 7.185941 6.716875 6.904425 7.042632 7.377165 7.074148 1.783619 1.797730 0.000000 6.633688 5.073390 3.980596 8.669067 6.365808 6.854912 4.078804 4.881603 2.682453 4.682070 7.228499 2.180857 3.460120 2.559584 8.051187 6.015924 1.100196 7.132383 7.846060 6.284291 6.433487 7.987357 3.652741 2.352308 2.404807 8.919304 7.548898 6.505534 6.079762 6.777016 0.000000 6.667935 5.738706 2.879682 9.220945 6.782688 7.118714 4.490909 4.851920 3.320260 4.226875 7.740296 2.195169 2.866047 3.819860 8.403105 5.295021 1.110357 7.701036 7.981170 6.345470 7.118572 8.619535 4.878141 3.529664 3.983040 9.150077 7.746996 5.922231 5.067692 6.069219 1.770787 0.000000 6.641097 5.699072 2.897166 9.935655 6.859820 7.554606 4.476070 4.842767 3.306675 4.226474 8.217696 2.191037 2.872461 3.799459 9.142997 5.294849 1.109582 7.617251 8.429817 6.982486 7.563484 8.938813 4.864302 3.931371 3.531182 9.892616 8.666009 5.602380 5.210578 6.242701 1.772184 1.793191 0.000000 6.103023 6.058156 0.988779 10.188248 6.833487 7.374737 4.642918 4.381754 3.935001 3.243062 8.358543 2.516848 1.991025 5.019883 9.141206 3.811820 2.370638 7.731412 8.040502 6.639564 7.957575 9.169752 5.984175 5.125844 5.167625 9.697526 8.564446 4.275298 3.357081 4.760953 3.461368 2.189600 2.262227 0.000000 7.421052 6.178190 10.477056 0.990267 5.829040 4.554819 7.055987 7.727655 7.584444 8.834625 3.285810 8.712338 9.246389 7.273504 2.030495 9.782509 9.602299 6.032362 4.769650 4.762128 3.545859 3.528120 6.505149 7.114298 8.221062 2.412706 2.412520 10.529439 10.411059 9.340496 9.319079 9.780635 10.620428 10.795426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18O3S</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="-0.224786"
                                 y3="-2.367641"
                                 z3="-0.633356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.865816"
                                 y3="0.213192"
                                 z3="-1.305162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.198253"
                                 y3="-0.016615"
                                 z3="1.075034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.559499"
                                 y3="1.325035"
                                 z3="0.847982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.581214"
                                 y3="-1.029707"
                                 z3="-0.975368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4941"
                                 y3="-0.850682"
                                 z3="0.242307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.404423"
                                 y3="0.257599"
                                 z3="-0.667158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.921132"
                                 y3="-0.99021"
                                 z3="-0.254077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.119044"
                                 y3="1.460506"
                                 z3="-0.517564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.192228"
                                 y3="-1.106667"
                                 z3="0.335246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.627572"
                                 y3="0.169248"
                                 z3="-0.015907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.415873"
                                 y3="1.37514"
                                 z3="0.074291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.916387"
                                 y3="0.108729"
                                 z3="0.486291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.508472"
                                 y3="2.769447"
                                 z3="-0.986153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.513753"
                                 y3="0.356189"
                                 z3="1.218298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.76789"
                                 y3="-2.435677"
                                 z3="0.772127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.283052"
                                 y3="2.607739"
                                 z3="0.277119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.129201"
                                 y3="-1.327435"
                                 z3="-1.883694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.923205"
                                 y3="-1.841302"
                                 z3="0.494434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.874315"
                                 y3="-0.538768"
                                 z3="1.105548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.197864"
                                 y3="1.146037"
                                 z3="-0.302358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.263432"
                                 y3="-0.168529"
                                 z3="-0.857353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.501312"
                                 y3="2.597975"
                                 z3="-1.389746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.426122"
                                 y3="3.50143"
                                 z3="-0.160565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.114908"
                                 y3="3.238677"
                                 z3="-1.783754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.964244"
                                 y3="-0.616421"
                                 z3="1.517128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.905791"
                                 y3="0.735071"
                                 z3="2.069205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.234505"
                                 y3="-2.968161"
                                 z3="-0.079316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.546934"
                                 y3="-2.291951"
                                 z3="1.536842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.977044"
                                 y3="-3.091728"
                                 z3="1.179582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.776543"
                                 y3="3.521224"
                                 z3="-0.068461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.533543"
                                 y3="2.77214"
                                 z3="1.346287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.23603"
                                 y3="2.540052"
                                 z3="-0.28717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.612801"
                                 y3="0.873021"
                                 z3="1.194965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.157169"
                                 y3="1.478086"
                                 z3="1.622576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.20229999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6292844 0.2349154 0.1919134</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= 10153 NPrTT= 50496 LenC2= 9019 LenP2D= 28643.</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= 214 RedAO= T EigKep= 1.81D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35.</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">-1128.52550797489</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.58917427877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063666303885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.86125688054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272082601770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.86942787739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008170996854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88331163289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013883755495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88487778810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001566155213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88496710878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089320673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88498339054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016281762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88498521235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001821814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512734195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142129600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512783692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000494972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512767996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512801549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512802742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512802783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512802791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512802793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.88512802795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1128.88512803</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.124211936174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.341598201271e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743410549724e+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=269754527.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158932 IEndB=      158932 NGot=   402653184 MDV=   137867738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867738 LenY=   137821501</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=  23005 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652616 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=269605916.</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= 23005 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 3.40D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 1.01D+02 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 5.54D-01 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 1.86D-04 8.88D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 1.96D-08 1.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 1.56D-12 7.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 1.13D-15 5.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 493 with 108 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 170.80 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">212.058 8.650 186.930 20.805 -3.133 113.402</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.988 13.601 356.808 66.966 -12.374 197.421</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">PT2274.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 03:19:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-88.09056 -18.79541 -18.78626 -18.75754 -9.99030 -9.95659 -9.95400 -9.94536 -9.93114 -9.91583 -9.91399 -9.91344 -9.90756 -9.90592 -9.89476 -9.88973 -9.88262 -7.69163 -5.71439 -5.71068 -5.70069 -0.97591 -0.96278 -0.92238 -0.78545 -0.74561 -0.72655 -0.69500 -0.68960 -0.65656 -0.64091 -0.61144 -0.58605 -0.56585 -0.54169 -0.52579 -0.50749 -0.48422 -0.45698 -0.44849 -0.44549 -0.42060 -0.40901 -0.39390 -0.39102 -0.37553 -0.36749 -0.36474 -0.36359 -0.35609 -0.35350 -0.34228 -0.33958 -0.33498 -0.32863 -0.32349 -0.31863 -0.30898 -0.30712 -0.29573 -0.28670 -0.28115 -0.27539 -0.25407 -0.23062 -0.21687 -0.18835 -0.16615</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.02951 -0.02576 -0.00909 0.02316 0.03668 0.04038 0.06043 0.08393 0.09577 0.09935 0.10157 0.11156 0.11614 0.12491 0.12923 0.13294 0.13732 0.14691 0.15075 0.15437 0.16318 0.16598 0.17009 0.18023 0.18454 0.18992 0.19401 0.19502 0.20400 0.20804 0.21024 0.21943 0.23341 0.23909 0.25090 0.25760 0.26003 0.26189 0.28348 0.28610 0.29374 0.29685 0.29858 0.30923 0.31719 0.32172 0.32626 0.33665 0.34996 0.35834 0.36802 0.36864 0.38383 0.38753 0.39848 0.40465 0.40960 0.42679 0.42863 0.43593 0.43769 0.44730 0.44924 0.46243 0.47324 0.48461 0.49765 0.50005 0.52578 0.54499 0.57053 0.58204 0.59594 0.59983 0.60751 0.62785 0.65047 0.66563 0.68834 0.71994 0.74156 0.74489 0.77082 0.79382 0.80249 0.81636 0.84477 0.85726 0.88639 0.88955 0.90505 0.91845 0.92769 0.94316 0.95979 0.97155 0.98958 1.00939 1.01426 1.02102 1.02737 1.04017 1.05583 1.06446 1.09805 1.10053 1.11141 1.12161 1.12681 1.14216 1.16658 1.17496 1.19330 1.19571 1.23414 1.23785 1.25959 1.26665 1.29563 1.31236 1.35996 1.40986 1.65314 1.71668 1.80337 5.14020 5.16357 5.25370 7.53730 22.29619 22.46031 22.54014 22.58079 22.58657 22.61742 22.62981 22.63289 22.65285 22.66229 22.68978 22.73974 22.85191 41.48292 41.52430 41.57161 191.80383</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.203913 -0.258635 -0.432367 -0.450938 -0.416137 -0.318250 0.345152 -0.615921 0.234312 0.339452 -0.342685 0.239291 -0.073793 -0.845250 -0.338935 -0.816471 -0.901556 0.268645 0.214117 0.230233 0.238442 0.210215 0.271725 0.225590 0.230868 0.186170 0.191769 0.240453 0.261479 0.226042 0.271087 0.230505 0.240500 0.368391 0.342586</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.203913 -0.258635 -0.063976 -0.108352 -0.147491 0.126100 0.345152 -0.615921 0.234312 0.339452 0.105972 0.239291 -0.073793 -0.117067 0.039004 -0.088497 -0.159463</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.84613865e-02 6.27325737e-01 9.49256142e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12057669e+02 8.64970920e+00 1.86930299e+02 2.08045070e+01 -3.13272053e+00 1.13402495e+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">0.0011 0.0012 0.0013 1.9525 7.7087 12.5469 23.6197 35.1534 46.8053</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">23.5364 35.0776 46.7940 63.1835 88.7393 107.4677 110.5401 127.3017 142.2623 152.4899 159.2136 187.1559 201.3267 240.0709 268.8352 273.2654 278.1143 289.2767 315.1807 333.7977 336.1602 374.2251 388.6747 415.6161 443.3400 468.0281 498.5705 540.0650 565.1243 567.8075 625.8407 639.9511 718.8140 747.3567 757.1486 785.7417 842.6000 855.9151 911.3121 940.1963 971.4376 1010.0169 1015.2828 1025.2401 1032.7876 1040.2899 1044.4502 1048.0667 1065.4526 1070.2524 1085.6375 1116.7356 1163.8472 1189.5440 1193.8734 1219.7006 1237.0796 1267.2773 1281.1111 1284.9283 1314.5331 1338.4543 1357.5082 1377.9591 1392.0510 1397.7196 1401.7253 1405.0598 1417.6512 1453.5783 1454.5240 1465.0350 1467.4316 1472.9907 1476.2619 1480.9602 1488.5564 1496.9791 1499.1058 1591.7382 1623.1144 2926.8924 2945.6578 2974.4032 2976.7230 2977.0859 2985.4269 3002.1200 3009.1193 3038.5142 3049.4125 3052.3636 3074.4767 3085.3274 3103.4763 3107.0980 3107.6278 3565.9436 3588.2974</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.5572 1.1721 4.6063 1.9968 3.1398 1.5150 2.3714 2.6950 2.2534 1.5248 1.8558 3.4506 4.9369 1.2467 2.9567 5.2435 1.1642 3.0759 2.9998 3.8108 3.3937 6.1652 6.9118 7.1921 4.8942 4.6246 4.8582 4.4150 4.4114 5.4335 6.9925 3.3817 4.4919 4.5699 3.0515 1.3920 2.1154 3.2232 1.8357 2.6826 7.3555 2.5630 2.0877 1.4047 1.7186 1.5224 3.2191 1.5788 2.3271 2.0789 2.6485 2.0569 1.2198 1.2293 1.9683 1.3986 2.4679 1.2642 1.3641 1.0894 1.8128 2.2618 1.4848 7.3525 1.4174 1.3177 1.5123 1.8075 1.4310 1.1247 1.3238 1.3559 1.1360 1.0756 1.0557 1.1439 1.0884 1.0451 1.6687 7.0044 8.1488 1.0546 1.0425 1.1059 1.0393 1.0391 1.0602 1.0619 1.0976 1.0990 1.0978 1.0964 1.1010 1.0914 1.0931 1.0947 1.0973 1.0664 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0012 0.0008 0.0059 0.0047 0.0146 0.0103 0.0171 0.0257 0.0269 0.0209 0.0277 0.0712 0.1179 0.0423 0.1259 0.2307 0.0531 0.1517 0.1756 0.2502 0.2260 0.5087 0.6152 0.7320 0.5668 0.5969 0.7115 0.7587 0.8301 1.0321 1.6136 0.8160 1.3674 1.5039 1.0307 0.5063 0.8849 1.3912 0.8982 1.3972 4.0897 1.5405 1.2679 0.8699 1.0801 0.9707 2.0690 1.0218 1.5564 1.4030 1.8391 1.5113 0.9735 1.0249 1.6530 1.2259 2.2252 1.1962 1.3191 1.0597 1.8456 2.3874 1.6121 8.2254 1.6183 1.5168 1.7507 2.1024 1.6944 1.4001 1.6501 1.7147 1.4413 1.3750 1.3556 1.4782 1.4209 1.3799 2.2095 10.4559 12.6485 5.3228 5.3295 5.7646 5.4257 5.4260 5.5674 5.6391 5.8556 5.9781 6.0145 6.0184 6.1314 6.1213 6.2028 6.2267 6.2438 7.9897 8.0808</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.2759 0.4495 0.4352 11.2847 0.8357 0.0690 2.2979 0.3616 3.3468 0.7574 1.1385 0.5015 0.5850 108.0502 15.1530 4.6874 128.3067 18.3014 2.7021 7.6429 11.9624 1.6166 1.7387 3.2915 12.6579 18.6390 3.3076 8.6488 0.2097 1.4555 3.3663 7.0449 32.2644 0.9181 34.6890 0.9491 21.4272 4.8273 34.4393 11.9548 55.2922 46.2585 3.3501 4.7751 72.2456 9.0767 69.0169 1.2041 31.0317 38.3504 54.9896 9.1966 0.7693 7.4204 143.8178 6.2982 12.1038 0.4284 19.4222 1.1033 88.5890 12.7651 1.7857 91.5046 12.9018 23.9302 16.8261 9.1765 8.8622 10.6995 2.0283 5.3448 15.4879 3.2073 24.7712 38.2289 9.9826 0.1948 25.9130 9.6671 5.1439 65.1255 48.9326 48.3970 42.4869 19.8453 10.2124 31.2321 22.7903 2.4838 20.2211 19.5121 25.2119 45.2468 10.0140 8.7044 5.6405 2.0013 32.7850</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 8 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</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.58" size="3">0.000020413 -0.000058924 -0.000009122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000052345 0.000006512 -0.000047495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000048724 0.000002275 0.000027223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000016380 0.000011678 0.000021375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000020958 -0.000064216 -0.000005484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000030280 0.000003207 -0.000072794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000097650 0.000023612 -0.000072378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000029808 -0.000003480 0.000029066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000042225 0.000051320 -0.000012777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000000394 0.000017930 0.000021053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000000238 -0.000042788 -0.000014128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000004084 0.000020836 0.000002932</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.982408"
                        y3="0.277224"
                        z3="-1.372623"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.065891"
                        y3="-0.343316"
                        z3="0.970996"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.67256"
                        y3="1.147426"
                        z3="0.896322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.715375"
                        y3="-0.989368"
                        z3="-1.218144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.632193"
                        y3="-0.966085"
                        z3="0.009474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.28497"
                        y3="0.217061"
                        z3="-0.730236"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.783498"
                        y3="-1.08228"
                        z3="-0.48975"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.014162"
                        y3="1.378585"
                        z3="-0.415291"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.049925"
                        y3="-1.295148"
                        z3="0.082438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.751148"
                        y3="0.09465"
                        z3="-0.110818"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.306704"
                        y3="1.195823"
                        z3="0.163741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.788806"
                        y3="-0.12158"
                        z3="0.40056"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.422851"
                        y3="2.747318"
                        z3="-0.70273"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.641249"
                        y3="0.123159"
                        z3="1.134346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.606236"
                        y3="-2.678963"
                        z3="0.335607"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.188543"
                        y3="2.377443"
                        z3="0.535994"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.262415"
                        y3="-1.152895"
                        z3="-2.160478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.075258"
                        y3="-1.976014"
                        z3="0.122449"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.012946"
                        y3="-0.783311"
                        z3="0.909327"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.307479"
                        y3="1.095558"
                        z3="-0.259683"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.386913"
                        y3="-0.116503"
                        z3="-0.992669"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.586941"
                        y3="2.646115"
                        z3="-1.129382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.345608"
                        y3="3.36074"
                        z3="0.214834"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.039377"
                        y3="3.312901"
                        z3="-1.426691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.105709"
                        y3="-0.875022"
                        z3="1.295974"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.032902"
                        y3="0.37411"
                        z3="2.03109"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.070398"
                        y3="-3.096392"
                        z3="-0.579013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.383083"
                        y3="-2.651465"
                        z3="1.115421"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.804947"
                        y3="-3.37385"
                        z3="0.646935"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.69558"
                        y3="3.336268"
                        z3="0.316737"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.435573"
                        y3="2.390927"
                        z3="1.618439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.143489"
                        y3="2.374682"
                        z3="-0.029021"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.491177"
                        y3="0.515971"
                        z3="1.212743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.272228"
                        y3="1.201262"
                        z3="1.682534"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.20229999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O3S/c1-7-8(2)12-13(9(3)11(7)15)17-10(16-12)5-4-6-14/h10,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,11,6,15,12,9,10,5,13,7,8,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:35SOOOCCC3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s2;s1s7;s7;s8;s6;s9;s3s10s12;s9;s4s11;s10;s12;s5;s6;s6;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
