<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.3245"
                        y3="2.20906"
                        z3="0.03486"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.72384"
                        y3="3.20037"
                        z3="-0.96395"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.76169"
                        y3="-1.60302"
                        z3="0.15951"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.80654"
                        y3="-0.39218"
                        z3="0.12517"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.30139"
                        y3="0.8949"
                        z3="0.11425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.17386"
                        y3="-1.22302"
                        z3="0.6405"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.83844"
                        y3="-2.14222"
                        z3="-1.2817"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21305"
                        y3="-2.68732"
                        z3="1.10671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.42111"
                        y3="-0.64707"
                        z3="0.05907"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.54082"
                        y3="0.3634"
                        z3="-0.05774"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22827"
                        y3="1.70847"
                        z3="-0.07253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47921"
                        y3="3.04034"
                        z3="1.57672"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.97275"
                        y3="-0.04039"
                        z3="-0.17133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57732"
                        y3="-0.78529"
                        z3="0.85198"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.71614"
                        y3="0.32379"
                        z3="-1.30378"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.91943"
                        y3="-1.15925"
                        z3="0.74259"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.05553"
                        y3="-0.05993"
                        z3="-1.41155"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.65883"
                        y3="-0.79932"
                        z3="-0.38886"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.37884"
                        y3="1.04887"
                        z3="0.10485"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.15165"
                        y3="-0.80214"
                        z3="1.65122"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.83241"
                        y3="-2.09765"
                        z3="0.65968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.63952"
                        y3="-0.48111"
                        z3="-0.01922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.22713"
                        y3="-1.38261"
                        z3="-1.97022"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.85187"
                        y3="-2.44273"
                        z3="-1.65326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.49562"
                        y3="-3.01486"
                        z3="-1.34545"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.24007"
                        y3="-3.06641"
                        z3="0.77092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.08041"
                        y3="-2.29866"
                        z3="2.12169"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.89269"
                        y3="-3.54365"
                        z3="1.16334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.08089"
                        y3="-1.67999"
                        z3="0.06193"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.02882"
                        y3="2.43367"
                        z3="-0.19183"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.49118"
                        y3="3.42612"
                        z3="1.75409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.82288"
                        y3="3.91672"
                        z3="1.65598"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.23875"
                        y3="2.40131"
                        z3="2.43464"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.99916"
                        y3="-1.06823"
                        z3="1.73055"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.24423"
                        y3="0.90332"
                        z3="-2.09754"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.3889"
                        y3="-1.73346"
                        z3="1.53915"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.62989"
                        y3="0.21933"
                        z3="-2.29321"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.70284"
                        y3="-1.09447"
                        z3="-0.47363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C16H20OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.23559999999986</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/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/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-30773.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=000283644.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 1 3 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 5 11 12 4 6 7 8 5 9 19 20 21 22 23 24 25 26 27 28 10 29 11 13 30 31 32 33 14 15 16 34 17 35 18 36 18 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4628 1.6394 1.635 1.7585 1.5426 1.5395 1.5407 1.5407 1.379 1.4102 1.0884 1.0951 1.095 1.0966 1.0964 1.0962 1.0943 1.0969 1.0949 1.0947 1.4 1.0875 1.381 1.4921 1.0867 1.0974 1.0978 1.0965 1.4027 1.4027 1.3975 1.0891 1.3974 1.0902 1.3987 1.0884 1.3988 1.0887 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 2 5 5 11 4 4 4 6 6 7 3 3 5 1 1 4 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 9 9 11 1 1 10 1 1 1 31 31 32 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 11 12 11 12 12 6 7 8 7 8 8 5 9 9 4 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 11 13 13 10 30 30 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">114.433 114.9551 104.7332 108.8847 106.502 106.6112 112.4068 106.5423 110.2185 109.4482 107.9558 110.2746 120.7042 117.8697 121.3906 122.3263 118.4279 119.1655 111.3853 111.0995 111.6278 107.6387 107.689 107.1906 111.2615 111.6029 111.3154 107.2248 107.6373 107.5859 111.7701 111.2975 111.1758 107.3979 107.2294 107.7534 123.2619 118.6127 118.0862 123.2562 118.0613 118.6824 120.8267 120.1654 118.9741 112.893 112.8357 113.0329 105.0117 106.2989 106.1206 120.1188 119.9856 119.8956 119.928 119.8452 120.2266 119.9281 119.7614 120.3102 120.1403 119.8756 119.984 120.1421 119.847 120.0108 119.9642 120.0239 120.0119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">2 2 11 11 12 12 2 2 5 5 12 12 2 2 2 5 5 5 11 11 11 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 9 9 3 3 5 5 4 4 29 29 9 9 13 13 9 9 11 11 10 10 15 15 10 10 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">4 19 4 19 4 19 10 30 10 30 10 30 31 32 33 31 32 33 31 32 33 5 9 5 9 5 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 19 1 19 10 29 10 29 11 13 11 13 1 30 1 30 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-131.9918 44.7201 -1.8124 174.8995 112.7989 -70.4891 131.2123 -46.6494 1.3186 -176.5431 -113.2217 68.9166 -57.5127 61.3616 -178.214 64.0862 -177.0395 -56.6152 -179.7685 -60.8942 59.5302 18.9692 -163.1654 -100.909 76.9564 139.4472 -42.6875 59.8266 179.8204 -60.5908 178.0036 -62.0026 57.5862 -61.948 58.0458 177.6345 60.3807 -59.3442 -179.565 -61.3937 178.8813 58.6606 179.9882 60.2632 -59.9575 61.7143 -58.3688 -178.5004 -175.1681 64.7489 -55.3827 -55.6412 -175.7243 64.1441 178.2163 1.5277 0.427 -176.2616 -176.0597 1.6156 1.7902 179.4655 -2.3342 177.6727 179.9789 -0.0141 0.5685 178.4553 -179.4385 -1.5518 59.7896 -120.1381 -120.2037 59.8686 179.8829 0.0272 -0.1893 179.955 179.7258 -0.1112 -0.2021 179.9609 0.3902 -179.7289 -179.7547 0.1263 0.3939 -179.7065 -179.7701 0.1296 -0.1993 179.7892 179.9198 -0.0917 -0.1939 179.8177 179.9067 -0.0818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10511 LenP2D= 33422.</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= 228 RedAO= T EigKep= 9.28D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 11 out of a maximum of 216</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="108">0.00228 0.00237 0.00248 0.00339 0.00624 0.00858 0.00962 0.01677 0.01776 0.01874 0.01937 0.02065 0.02090 0.02098 0.02106 0.02107 0.02110 0.02115 0.02120 0.02212 0.02251 0.02349 0.02471 0.04852 0.05263 0.05352 0.05367 0.05545 0.05555 0.05617 0.05678 0.06605 0.06622 0.06912 0.07447 0.08567 0.09404 0.13809 0.14517 0.14914 0.15395 0.15726 0.15886 0.15990 0.15993 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16037 0.16056 0.16112 0.16229 0.16527 0.17364 0.18626 0.21994 0.22008 0.22819 0.23184 0.23625 0.24466 0.25063 0.25098 0.27814 0.28197 0.28524 0.29590 0.31017 0.32824 0.33602 0.33944 0.33997 0.34076 0.34101 0.34149 0.34177 0.34185 0.34248 0.34270 0.34335 0.34400 0.34736 0.34842 0.34935 0.34981 0.35009 0.35131 0.35184 0.35423 0.36404 0.41641 0.41702 0.42689 0.43214 0.44869 0.45342 0.45767 0.45879 0.46502 0.48001 0.51931 0.64977</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.80823020D-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">0.00184709 0.00000175 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000346 0.00000327 0.00000327</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">3.15535 3.40308 3.37491 3.66625 2.94398 2.93028 2.94532 2.94406 2.64518 2.68942 2.05763 2.08964 2.08834 2.08916 2.08827 2.08577 2.09082 2.08560 2.08882 2.09062 2.68093 2.06457 2.65818 2.83428 2.06086 2.07780 2.07781 2.07480 2.68660 2.68605 2.66715 2.07072 2.66771 2.07085 2.67307 2.07083 2.67249 2.07070 2.07048 2.04810 2.06852 1.76609 1.79688 1.88633 1.88932 1.97434 1.89692 1.90341 1.88676 1.88602 1.91600 2.06264 2.06535 2.15517 2.13597 1.93717 2.19940 1.95203 1.90708 1.95255 1.87639 1.89770 1.87499 1.93263 1.95294 1.91850 1.88199 1.89069 1.88523 1.95338 1.93402 1.91785 1.88339 1.88330 1.88994 2.16474 2.07049 2.04691 2.17497 2.08005 2.02816 2.12119 1.97397 2.18407 1.83473 1.83435 1.87872 1.94508 1.97948 1.97805 2.10201 2.11314 2.06803 2.10785 2.08310 2.09189 2.10721 2.08294 2.09240 2.09882 2.08929 2.09503 2.09946 2.08874 2.09493 2.08500 2.09910 2.09909 -2.12506 0.86890 0.18062 -3.10861 2.17729 -1.11194 2.11148 -0.93940 -0.18206 3.05023 -2.17656 1.05573 -1.02569 1.02895 -3.14089 1.13609 -3.09245 -0.97911 3.07081 -1.15774 0.95560 0.03446 -3.11504 -2.06117 1.07252 2.13366 -1.01584 1.04764 3.12306 -1.08612 -3.13411 -1.05869 1.01531 -1.06145 1.01397 3.08798 1.05033 -1.04980 3.13875 -1.09886 3.08419 0.98956 3.13082 1.03068 -1.06395 1.03518 -1.06800 3.12723 -3.09528 1.08472 -1.00324 -1.04132 3.13869 1.05073 3.02309 0.05212 -0.11017 -3.08114 -3.13391 -0.04277 -0.00067 3.09047 -0.00338 3.14033 -3.09514 0.04856 0.11754 -3.12612 -3.02611 0.01342 0.69884 -2.44652 -2.44082 0.69701 3.14121 0.02781 0.00329 -3.11012 -3.14101 0.03885 -0.00311 -3.10643 -0.00262 -3.13332 3.11064 -0.02006 0.00227 -3.12870 3.10539 -0.02558 0.00169 -3.14111 3.13236 -0.01045 -0.00152 3.14129 3.12941 -0.01096</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="206">-0.00032 0.00020 0.00038 -0.00006 0.00009 -0.00006 0.00004 -0.00008 -0.00006 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00007 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00005 -0.00005 -0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00005 -0.00010 -0.00004 0.00014 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00010 -0.00008 -0.00002 0.00000 -0.00005 0.00004 -0.00011 -0.00009 0.00020 0.00004 0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 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</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="206">-0.00055 0.00099 0.00165 -0.00057 0.00033 -0.00024 0.00031 -0.00039 -0.00019 0.00001 -0.00008 0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 0.00002 -0.00004 -0.00005 -0.00008 -0.00017 0.00032 -0.00010 0.00001 0.00000 -0.00003 -0.00006 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00006 -0.00002 -0.00002 -0.00007 0.00027 0.00060 0.00018 -0.00056 -0.00058 -0.00015 -0.00048 0.00067 0.00001 -0.00029 0.00024 -0.00009 -0.00002 0.00010 -0.00055 -0.00020 0.00092 -0.00013 0.00018 -0.00002 -0.00004 -0.00003 0.00004 -0.00002 -0.00032 0.00020 0.00012 -0.00002 0.00005 0.00018 0.00014 0.00011 -0.00021 -0.00018 -0.00006 0.00043 -0.00034 -0.00009 0.00021 -0.00025 0.00003 -0.00081 -0.00051 0.00118 0.00029 0.00032 0.00004 -0.00018 -0.00021 -0.00016 -0.00002 0.00008 -0.00006 0.00001 0.00004 -0.00006 0.00005 0.00006 -0.00014 0.00003 0.00004 -0.00007 -0.00002 0.00007 -0.00005 -0.00002 0.00001 0.00001 0.00167 0.00292 0.00214 0.00340 0.00135 0.00260 -0.00192 -0.00039 -0.00220 -0.00067 -0.00142 0.00011 -0.00099 -0.00092 -0.00092 -0.00102 -0.00095 -0.00094 -0.00135 -0.00128 -0.00127 0.00061 0.00080 0.00102 0.00121 0.00062 0.00081 -0.00167 -0.00169 -0.00153 -0.00236 -0.00238 -0.00222 -0.00223 -0.00224 -0.00209 -0.00150 -0.00142 -0.00142 -0.00104 -0.00095 -0.00095 -0.00083 -0.00075 -0.00074 -0.00217 -0.00212 -0.00220 -0.00211 -0.00206 -0.00214 -0.00213 -0.00209 -0.00217 -0.00081 -0.00214 -0.00101 -0.00234 -0.00074 -0.00058 -0.00054 -0.00038 0.00041 0.00127 0.00026 0.00112 0.00122 -0.00062 0.00038 -0.00146 -0.00045 -0.00035 0.00034 0.00044 -0.00011 0.00026 -0.00021 0.00016 0.00006 0.00059 0.00016 0.00069 0.00014 -0.00001 -0.00023 -0.00038 -0.00004 0.00006 -0.00057 -0.00047 -0.00002 -0.00012 0.00013 0.00004 -0.00003 0.00007 -0.00013 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="206">3.15481 3.40407 3.37656 3.66568 2.94431 2.93005 2.94563 2.94367 2.64499 2.68943 2.05755 2.08966 2.08830 2.08911 2.08822 2.08570 2.09078 2.08556 2.08884 2.09058 2.68088 2.06449 2.65802 2.83460 2.06076 2.07781 2.07782 2.07476 2.68654 2.68605 2.66712 2.07068 2.66768 2.07081 2.67303 2.07081 2.67243 2.07069 2.07047 2.04802 2.06879 1.76669 1.79707 1.88576 1.88874 1.97419 1.89645 1.90408 1.88676 1.88574 1.91624 2.06255 2.06533 2.15528 2.13541 1.93698 2.20032 1.95190 1.90726 1.95253 1.87634 1.89767 1.87503 1.93261 1.95262 1.91870 1.88210 1.89066 1.88529 1.95356 1.93416 1.91796 1.88319 1.88313 1.88988 2.16518 2.07015 2.04682 2.17518 2.07980 2.02819 2.12038 1.97346 2.18526 1.83501 1.83467 1.87876 1.94490 1.97926 1.97789 2.10199 2.11322 2.06797 2.10786 2.08315 2.09183 2.10727 2.08300 2.09227 2.09885 2.08933 2.09496 2.09944 2.08881 2.09488 2.08498 2.09911 2.09909 -2.12339 0.87182 0.18277 -3.10521 2.17864 -1.10934 2.10956 -0.93980 -0.18427 3.04956 -2.17798 1.05584 -1.02668 1.02803 3.14138 1.13508 -3.09340 -0.98006 3.06946 -1.15902 0.95433 0.03507 -3.11424 -2.06015 1.07373 2.13428 -1.01503 1.04597 3.12137 -1.08765 -3.13647 -1.06107 1.01309 -1.06368 1.01173 3.08589 1.04883 -1.05123 3.13733 -1.09989 3.08323 0.98861 3.12999 1.02993 -1.06470 1.03302 -1.07012 3.12503 -3.09739 1.08266 -1.00538 -1.04345 3.13660 1.04856 3.02227 0.04998 -0.11118 -3.08347 -3.13465 -0.04335 -0.00122 3.09009 -0.00297 -3.14158 -3.09489 0.04968 0.11875 -3.12674 -3.02574 0.01196 0.69838 -2.44687 -2.44048 0.69745 3.14111 0.02807 0.00308 -3.10995 -3.14096 0.03944 -0.00295 -3.10575 -0.00248 -3.13333 3.11041 -0.02044 0.00223 -3.12864 3.10482 -0.02605 0.00167 -3.14123 3.13249 -0.01041 -0.00155 3.14136 3.12928 -0.01100</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">0.000383 0.000049 0.008345 0.001847</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.329369e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 1 3 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 5 11 12 4 6 7 8 5 9 19 20 21 22 23 24 25 26 27 28 10 29 11 13 30 31 32 33 14 15 16 34 17 35 18 36 18 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.6697 1.8008 1.7859 1.9401 1.5579 1.5506 1.5586 1.5579 1.3998 1.4232 1.0889 1.1058 1.1051 1.1055 1.1051 1.1037 1.1064 1.1037 1.1054 1.1063 1.4187 1.0925 1.4067 1.4998 1.0906 1.0995 1.0995 1.0979 1.4217 1.4214 1.4114 1.0958 1.4117 1.0958 1.4145 1.0958 1.4142 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">2 2 2 5 5 11 4 4 4 6 6 7 3 3 5 1 1 4 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 9 9 11 1 1 10 1 1 1 31 31 32 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 11 12 11 12 12 6 7 8 7 8 8 5 9 9 4 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 11 13 13 10 30 30 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">117.3472 118.5177 101.1896 102.9539 108.0786 108.2498 113.1214 108.6857 109.0571 108.1031 108.0612 109.7785 118.1805 118.3356 123.4822 122.3818 110.9919 126.0163 111.8428 109.2676 111.8729 107.5091 108.7301 107.4289 110.7315 111.8954 109.922 107.83 108.3283 108.016 111.9203 110.8114 109.8849 107.9106 107.9053 108.2858 124.0306 118.6303 117.2794 124.6166 119.1781 116.2052 121.5352 113.1004 125.1383 105.1222 105.1005 107.6425 111.4451 113.4156 113.3337 120.4364 121.074 118.4893 120.7708 119.3531 119.8565 120.7344 119.3436 119.8858 120.2534 119.7074 120.0363 120.2902 119.6762 120.0308 119.4616 120.2696 120.2688</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">2 2 11 11 12 12 2 2 5 5 12 12 2 2 2 5 5 5 11 11 11 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 9 9 3 3 5 5 4 4 29 29 9 9 13 13 9 9 11 11 10 10 15 15 10 10 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">4 19 4 19 4 19 10 30 10 30 10 30 31 32 33 31 32 33 31 32 33 5 9 5 9 5 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 19 1 19 10 29 10 29 11 13 11 13 1 30 1 30 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-121.7567 49.7843 10.349 -178.11 124.7496 -63.7094 120.9792 -53.8239 -10.4315 174.7654 -124.7079 60.489 -58.7675 58.9547 180.04 65.0933 -177.1844 -56.0991 175.9444 -66.3334 54.752 1.9744 -178.4784 -118.0966 61.4506 122.2497 -58.2031 60.0253 178.938 -62.2303 -179.5713 -60.6586 58.173 -60.8163 58.0964 176.928 60.1797 -60.1494 179.8371 -62.9599 176.711 56.6975 179.3826 59.0536 -60.96 59.3116 -61.1918 179.177 -177.3467 62.15 -57.4813 -59.6632 179.8335 60.2023 173.2101 2.986 -6.312 -176.5361 -179.5601 -2.4508 -0.0386 177.0707 -0.1934 -180.0724 -177.3387 2.7824 6.7343 -179.1133 -173.3836 0.7688 40.0405 -140.1751 -139.8485 39.936 179.9782 1.5935 0.1883 -178.1965 -179.9667 2.2259 -0.1781 -177.9856 -0.1502 -179.526 178.2265 -1.1493 0.13 -179.2613 177.9256 -1.4657 0.097 -179.9726 179.4708 -0.5989 -0.0871 179.9826 179.3021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.324498"
                                 y3="2.209062"
                                 z3="0.034855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.723838"
                                 y3="3.200374"
                                 z3="-0.963954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.76169"
                                 y3="-1.603023"
                                 z3="0.159512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.806538"
                                 y3="-0.392178"
                                 z3="0.125168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.301388"
                                 y3="0.894899"
                                 z3="0.114248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.173856"
                                 y3="-1.223019"
                                 z3="0.640496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.838439"
                                 y3="-2.142218"
                                 z3="-1.281697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.213049"
                                 y3="-2.687321"
                                 z3="1.106709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.421109"
                                 y3="-0.647067"
                                 z3="0.05907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.540818"
                                 y3="0.363398"
                                 z3="-0.05774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.228274"
                                 y3="1.708473"
                                 z3="-0.072527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.479213"
                                 y3="3.040339"
                                 z3="1.576722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.972753"
                                 y3="-0.040388"
                                 z3="-0.17133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.577315"
                                 y3="-0.785287"
                                 z3="0.851981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.716137"
                                 y3="0.323785"
                                 z3="-1.303778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.919432"
                                 y3="-1.159254"
                                 z3="0.742587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.055535"
                                 y3="-0.059929"
                                 z3="-1.411548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.658825"
                                 y3="-0.799315"
                                 z3="-0.388855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.378844"
                                 y3="1.048871"
                                 z3="0.104848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.151651"
                                 y3="-0.80214"
                                 z3="1.651223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.832407"
                                 y3="-2.097654"
                                 z3="0.659679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.639523"
                                 y3="-0.481109"
                                 z3="-0.019221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.227127"
                                 y3="-1.382613"
                                 z3="-1.970219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.851872"
                                 y3="-2.44273"
                                 z3="-1.653255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.495624"
                                 y3="-3.014858"
                                 z3="-1.34545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.240067"
                                 y3="-3.066408"
                                 z3="0.770917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.08041"
                                 y3="-2.298657"
                                 z3="2.121692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.892687"
                                 y3="-3.54365"
                                 z3="1.163344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.08089"
                                 y3="-1.679989"
                                 z3="0.061929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.028821"
                                 y3="2.43367"
                                 z3="-0.191834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.491182"
                                 y3="3.426116"
                                 z3="1.754087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.822882"
                                 y3="3.916715"
                                 z3="1.655981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.238748"
                                 y3="2.401313"
                                 z3="2.434644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.999158"
                                 y3="-1.068227"
                                 z3="1.730549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.244228"
                                 y3="0.903317"
                                 z3="-2.097544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.388902"
                                 y3="-1.73346"
                                 z3="1.539149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.629889"
                                 y3="0.219327"
                                 z3="-2.293207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.702844"
                                 y3="-1.094466"
                                 z3="-0.473632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.23559999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.462803 0.000000 4.075911 5.041025 0.000000 2.647068 3.754924 1.542608 0.000000 1.639403 2.609846 2.540382 1.378972 0.000000 4.501647 5.305022 1.539468 2.561260 2.875526 0.000000 4.791551 5.466862 1.540683 2.471180 3.385434 2.514576 0.000000 5.090477 6.260345 1.540744 2.529102 3.718210 2.491244 2.528385 0.000000 2.995692 4.188852 2.530269 1.410231 2.432314 3.840949 3.142709 2.910538 0.000000 2.625729 3.741433 3.849749 2.472737 2.896586 5.023187 4.381274 4.271605 1.399996 0.000000 1.634999 2.613647 4.467632 2.931259 2.663828 5.336740 5.068988 5.164655 2.446954 1.380988 0.000000 1.758497 2.557438 5.021359 3.741166 2.723548 5.129702 6.072640 5.793575 4.125508 3.730684 2.722022 0.000000 3.996799 4.979516 4.996622 3.807192 4.384586 6.311773 5.366393 5.114741 2.480266 1.492107 2.472142 4.945971 0.000000 4.985776 6.138651 5.445473 4.461049 5.212391 6.768652 5.976975 5.160446 3.104571 2.508862 3.548457 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5188203 0.2600822 0.1977023</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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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>
                           <atom elementType="S"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 z3="-1.140843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.667484"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.805579"
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="4.257282"
                                 y3="-1.256275"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.680298"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.60399"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.414239"
                                 y3="-0.704188"
                                 z3="0.011511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.574616"
                                 y3="0.310742"
                                 z3="-0.057508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.311299"
                                 y3="1.689982"
                                 z3="0.026308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.563626"
                                 y3="3.422597"
                                 z3="1.640715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.012514"
                                 y3="-0.079784"
                                 z3="-0.229122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.541535"
                                 y3="-1.202583"
                                 z3="0.464168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.877351"
                                 y3="0.660803"
                                 z3="-1.079974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.893653"
                                 y3="-1.576088"
                                 z3="0.308243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.229786"
                                 y3="0.287247"
                                 z3="-1.235687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.745017"
                                 y3="-0.832222"
                                 z3="-0.541891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.40842"
                                 y3="1.077808"
                                 z3="0.347141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.398426"
                                 y3="-0.708065"
                                 z3="1.384736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.885477"
                                 y3="-2.164411"
                                 z3="0.478556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.635584"
                                 y3="-0.631598"
                                 z3="-0.39515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.961736"
                                 y3="-1.785464"
                                 z3="-1.975499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.658991"
                                 y3="-2.813392"
                                 z3="-1.317806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.366029"
                                 y3="-3.307462"
                                 z3="-1.118559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.328252"
                                 y3="-2.974122"
                                 z3="1.279166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.427396"
                                 y3="-2.073909"
                                 z3="2.361611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.034803"
                                 y3="-3.481088"
                                 z3="1.432099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.08089"
                                 y3="-1.737292"
                                 z3="-0.111709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.065786"
                                 y3="2.476499"
                                 z3="-0.011976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.621709"
                                 y3="3.721542"
                                 z3="1.6475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.902956"
                                 y3="4.286128"
                                 z3="1.47701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.276672"
                                 y3="2.813775"
                                 z3="2.508155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.895242"
                                 y3="-1.765779"
                                 z3="1.146698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.476324"
                                 y3="1.508641"
                                 z3="-1.646741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.285171"
                                 y3="-2.44001"
                                 z3="0.857071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.878058"
                                 y3="0.863285"
                                 z3="-1.905489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.794809"
                                 y3="-1.121667"
                                 z3="-0.662783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.23559999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.669741 0.000000 4.237411 5.319145 0.000000 2.811116 4.055687 1.557886 0.000000 1.800832 2.965415 2.538902 1.399770 0.000000 4.620422 5.470807 1.550639 2.593974 2.834730 0.000000 5.081644 5.887444 1.558597 2.532204 3.578706 2.517073 0.000000 5.201921 6.526320 1.557930 2.537536 3.615198 2.515865 2.549450 0.000000 3.170453 4.479431 2.560690 1.423182 2.486530 3.905507 3.073920 3.051648 0.000000 2.792139 4.051579 3.902317 2.509580 2.989365 5.103448 4.394042 4.384493 1.418689 0.000000 1.785926 2.970689 4.566361 3.014327 2.806144 5.451538 5.228551 5.239565 2.501734 1.406650 0.000000 1.940094 2.794508 5.422177 4.150031 3.029085 5.531888 6.579227 6.084201 4.583203 4.140011 3.020532 0.000000 4.149165 5.254539 5.066381 3.856943 4.485384 6.413681 5.329307 5.304616 2.517322 1.499837 2.468086 5.343384 0.000000 5.272709 6.537947 5.344993 4.421311 5.301491 6.799093 5.598117 5.183571 3.031485 2.535956 3.678669 6.295149 1.421687 0.000000 4.689925 5.439772 6.252245 4.973101 5.402901 7.541408 6.363986 6.650251 3.726809 2.543732 2.977867 5.895078 1.421395 2.443226 0.000000 6.545730 7.712699 6.672476 5.810830 6.692348 8.158190 6.784616 6.431474 4.405247 3.835350 4.855920 7.519590 2.463001 1.411397 2.822002 0.000000 6.086166 6.806902 7.419223 6.241020 6.773059 8.786548 7.429278 7.662946 4.909726 3.840433 4.349119 7.188027 2.462556 2.821222 1.411690 2.443096 0.000000 6.896610 7.834892 7.607154 6.600323 7.333468 9.065055 7.619971 7.575680 5.190431 4.351235 5.132467 7.916201 2.851414 2.450440 2.450884 1.414526 1.414223 0.000000 2.415260 3.167900 2.819681 2.222024 1.088851 2.485196 3.883609 3.968256 3.500468 4.076360 3.783385 3.251867 5.573027 6.373057 6.459216 7.769489 7.840442 8.421232 0.000000 4.492807 5.453516 2.214314 2.874253 2.793601 1.105790 3.503413 2.782646 4.214203 5.277233 5.456874 5.016372 6.640740 7.018195 7.802918 8.406598 9.072117 9.345045 2.290428 0.000000 5.722178 6.539949 2.180975 3.537770 3.932553 1.105102 2.743440 2.720443 4.726769 6.018833 6.485935 6.603027 7.240770 7.489047 8.406685 8.800469 9.593606 9.775605 3.565242 1.783065 0.000000 4.434472 4.957068 2.214497 2.891782 2.797811 1.105534 2.762438 3.501684 4.241509 5.305487 5.480786 5.478884 6.673025 7.250896 7.653985 8.610152 8.952405 9.383894 2.231366 1.797244 1.781944 0.000000 4.854712 5.359693 2.206758 2.779598 3.509040 2.787145 1.105064 3.518923 3.406920 4.536359 5.176748 6.492736 5.540969 6.047952 6.393835 7.228809 7.520734 7.896705 3.713827 3.809992 3.141140 2.575010 0.000000 5.324464 6.204715 2.220474 2.796365 4.040696 3.499639 1.103740 2.809058 2.786617 4.041975 5.095985 6.902862 4.705081 4.838859 5.718828 5.916656 6.655704 6.748215 4.579737 4.386415 3.749440 3.804159 1.785032 0.000000 6.090934 6.867935 2.197399 3.501130 4.487397 2.722999 1.106415 2.795716 4.094772 5.453981 6.309351 7.493727 6.335434 6.467987 7.397865 7.598448 8.404288 8.499908 4.623923 3.753557 2.483155 3.048826 1.792841 1.788235 0.000000 5.435532 6.823848 2.220125 2.796631 4.068365 3.499016 2.814105 1.103650 2.755897 4.024666 5.100162 6.411251 4.670422 4.333339 6.038652 5.492312 6.917572 6.692427 4.649076 3.817346 3.735031 4.385111 3.830668 2.622877 3.164290 0.000000 5.077437 6.514570 2.207404 2.796033 3.578978 2.780195 3.519974 1.105356 3.384067 4.533296 5.207780 5.610470 5.513731 5.389784 6.889376 6.664819 7.926770 7.836812 3.867017 2.589358 3.097781 3.815245 4.379411 3.830848 3.809759 1.786110 0.000000 6.194948 7.432011 2.196252 3.504538 4.519622 2.727414 2.788638 1.106306 4.073893 5.442868 6.317643 7.061781 6.309035 6.101149 7.643254 7.272935 8.607653 8.452144 4.701091 3.090528 2.463306 3.744454 3.806862 3.146531 2.577927 1.786818 1.792509 0.000000 4.258967 5.510976 2.717997 2.170046 3.451255 4.239379 2.878715 2.867015 1.092525 2.151063 3.452401 5.647474 2.672725 2.737638 3.929325 3.999918 4.893262 4.928853 4.382669 4.683991 4.859516 4.695544 3.431517 2.258996 3.777740 2.240578 3.425889 3.761617 0.000000 2.430466 3.238423 5.656708 4.104730 3.800500 6.516771 6.280779 6.287689 3.508247 2.221222 1.090562 3.246583 2.734599 3.992517 2.778335 4.952054 4.037473 4.976464 4.701470 6.476872 7.562817 6.504822 6.183905 6.092007 7.370191 6.091612 6.208257 7.375163 4.368164 0.000000 2.466965 2.917892 5.576963 4.500626 3.207393 5.378133 6.758287 6.335954 5.209267 4.975651 3.918933 1.099524 6.280749 7.232314 6.859075 8.503437 8.188414 8.933021 3.049455 4.779873 6.413697 5.213246 6.600670 7.240526 7.590256 6.829393 5.842513 7.217681 6.272914 4.231030 0.000000 2.466654 2.919216 6.367018 4.996032 3.930163 6.561697 7.428812 7.043322 5.223962 4.510173 3.212308 1.099532 5.520149 6.558683 5.828540 7.664141 7.049455 7.884990 4.224603 6.096622 7.646361 6.451474 7.281663 7.667188 8.394422 7.275387 6.599736 8.054591 6.283424 3.060683 1.817124 0.000000 2.502117 3.734864 5.250557 4.049643 3.169511 5.454174 6.542333 5.636571 4.399214 4.034237 3.153431 1.097935 5.165667 5.906582 5.896259 7.130411 7.121852 7.671820 3.496844 4.838469 6.474958 5.619792 6.640451 6.815362 7.415390 5.917164 5.023455 6.623762 5.385703 3.457156 1.836817 1.835960 0.000000 5.337373 6.756848 4.764800 4.046729 5.053137 6.214492 5.154941 4.345656 2.783762 2.739727 3.963135 6.255164 2.179269 1.095779 3.436700 2.175462 3.916729 3.441523 6.070759 6.386367 6.825209 6.805539 5.773971 4.450151 5.932044 3.445077 4.500685 5.227723 2.342968 4.475204 7.124910 6.675673 5.734712 0.000000 4.274316 4.725009 6.416999 5.047805 5.238711 7.570942 6.514860 7.040241 4.000221 2.752657 2.742136 5.549035 2.178958 3.436703 1.095846 3.917440 2.176097 3.441992 6.228274 7.833634 8.497312 7.531689 6.366452 5.990742 7.589922 6.567412 7.276539 8.046687 4.408146 2.366183 6.460565 5.375108 5.749045 4.343131 0.000000 7.427796 8.679483 7.133382 6.443875 7.421318 8.634410 7.243413 6.670467 5.080602 4.708643 5.791258 8.318215 3.451877 2.173906 3.917798 1.095838 3.438115 2.180260 8.475047 8.870340 9.182593 9.187943 7.808300 6.340550 7.949620 5.654552 6.888848 7.415964 4.527123 5.940686 9.289483 8.517155 7.827032 2.500046 5.013268 0.000000 6.698842 7.207484 8.338678 7.121203 7.549940 9.665613 8.284717 8.678769 5.842967 4.715925 5.026982 7.785945 3.451221 3.916941 2.173775 3.438052 1.095769 2.179872 8.589882 9.967340 10.496534 9.748086 8.275454 7.523053 9.272506 7.961532 8.955719 9.624263 5.879780 4.552062 8.777235 7.521786 7.820828 5.012485 2.500352 4.346839 0.000000 7.971807 8.870621 8.635070 7.675373 8.428430 10.112736 8.589642 8.541357 6.259492 5.446886 6.200734 8.950029 3.947067 3.443887 3.444242 2.182609 2.182328 1.095653 9.516148 10.405068 10.791593 10.445329 8.879242 7.671383 9.429018 7.611882 8.812399 9.376430 5.933508 5.977793 9.981576 8.870345 8.691858 4.346921 4.347303 2.515351 2.514913 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4713740 0.2536008 0.1833434</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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10411 LenP2D= 32884.</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= 228 RedAO= T EigKep= 9.79D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38.</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">-1093.08724325979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.18958501543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102341755639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.51459192580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.325006910371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51063176815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.003960157652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.37576082509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.865129056940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.67353287929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297772054202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69039130765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016858428361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69253719401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002145886360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69300944231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472248294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69303308957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023647261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69303651366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003424091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311335930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076845635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311348726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311375477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311396049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311397763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311397857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311397872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311397875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.69311397873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1093.69311398</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.090970097351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.471187306609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.831676126337e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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">-1.46271073e-01 -7.94165166e-01 1.30491702e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016754321 -0.032118834 0.076574658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053276210 0.132796634 -0.130585504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002356453 0.003300722 0.000186499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006600892 -0.017094251 0.004074135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052487501 -0.067648783 0.005946108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012691 0.003200055 -0.001183835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012951 -0.002475720 -0.005176195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004136382 -0.001941640 -0.000056481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945701 -0.016528542 0.002828454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008618571 -0.017073255 0.001264173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080034571 -0.025212946 -0.006573314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007244726 0.037499688 0.068278641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013704277 0.006573917 -0.000954638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003147148 -0.004292084 0.005647871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892346 0.006618315 -0.005362596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003816209 -0.005698325 0.006862154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005193887 0.002880490 -0.008167402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010509406 -0.002913275 -0.000910005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002082753 0.011234365 0.001290562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000508958 0.002525233 0.006741878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002485482 -0.005895047 -0.000977994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004138727 0.002581702 -0.004189621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002150588 0.004740975 -0.002981825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005337263 -0.001142691 -0.000950879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005258276 -0.006521179 0.000982632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002730446 -0.002972742 -0.000727593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504793 0.002987383 0.006335719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005684576 -0.004718396 -0.001266027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002825769 -0.001147689 -0.000829964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005214743 0.008864154 0.001334733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006893402 -0.002122215 -0.007225333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005893779 0.001597754 -0.008153938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002419332 -0.008005502 -0.002246955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002690930 -0.000452310 0.003427083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002161465 0.001440669 -0.002655387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002273949 -0.002507726 0.003827129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002611060 0.001040564 -0.004041387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005014452 -0.001399467 -0.000385554</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.132796634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024437622</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77118642939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77141181937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225389985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77134780585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064013519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77141305883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065252981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77141709290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004034065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77139961449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017478411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77140003865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77139969145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000347200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77140013607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77140014288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77140014431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77140014446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77140014452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77140014451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1093.77140014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.089019257965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.376463683020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.785818394438e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-88.259464 -18.725128 -9.937644 -9.933518 -9.931425 -9.928975 -9.923120 -9.923044 -9.921262 -9.910946 -9.910512 -9.910206 -9.909565 -9.908874 -9.889164 -9.888100 -9.887479 -9.885059 -7.853467 -5.872452 -5.871357 -5.870796 -0.900856 -0.794029 -0.777622 -0.751571 -0.726440 -0.691674 -0.678713 -0.665900 -0.655709 -0.622253 -0.618484 -0.581461 -0.577725 -0.544190 -0.536081 -0.498044 -0.472224 -0.457983 -0.448484 -0.439230 -0.416313 -0.412162 -0.410820 -0.402193 -0.394848 -0.393648 -0.387952 -0.379846 -0.376921 -0.369575 -0.350454 -0.349583 -0.341655 -0.336464 -0.331292 -0.322127 -0.312054 -0.305900 -0.301134 -0.292106 -0.285958 -0.285001 -0.248636 -0.230242 -0.220372 -0.204236 -0.199803 -0.165298 -0.067421 -0.048998 -0.041840 -0.031917 -0.012606 0.020699 0.035342 0.060824 0.070090 0.088433 0.094809 0.099956 0.103582 0.114342 0.115779 0.118628 0.129300 0.131405 0.137135 0.143346 0.146836 0.150002 0.154833 0.157259 0.162512 0.165862 0.170346 0.175041 0.183459 0.195169 0.205293 0.208673 0.214182 0.218646 0.228625 0.233767 0.235676 0.238551 0.245087 0.248924 0.260308 0.268663 0.278213 0.279652 0.281892 0.287108 0.295661 0.302680 0.312285 0.317347 0.329000 0.332065 0.340546 0.346574 0.352521 0.359110 0.363437 0.371476 0.378174 0.380639 0.387858 0.390718 0.396181 0.399565 0.405629 0.415186 0.425454 0.429758 0.436527 0.441870 0.445726 0.447018 0.480426 0.489063 0.495148 0.510386 0.517883 0.532078 0.555195 0.562884 0.575389 0.580698 0.597417 0.605804 0.618975 0.627961 0.640874 0.657024 0.666545 0.673405 0.687164 0.702779 0.709216 0.734196 0.744365 0.756789 0.769804 0.825937 0.852739 0.886973 0.897500 0.912586 0.928757 0.930360 0.946352 0.947164 0.960114 0.979114 0.981753 0.996313 1.037945 1.049530 1.062456 1.074368 1.074970 1.077562 1.092169 1.099884 1.123956 1.138521 1.142782 1.155300 1.165313 1.168924 1.191061 1.203384 1.241812 1.256540 1.265733 1.285531 1.302945 1.334191 1.411201 1.455193 1.479773 1.499615 5.117102 5.178717 5.212311 7.514598 22.311006 22.452163 22.518797 22.543418 22.552728 22.580261 22.606984 22.626387 22.630414 22.646960 22.674212 22.680662 22.693652 22.709566 22.770757 22.786106 41.442065 191.787401</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT3702S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T05:00:56.000+02:00</scalar>
               </property>
               <property>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">0.74095 1.22750 0.97665 1.00643 1.09036 0.72010 1.79867 1.79764 1.79773 0.20927 0.20881 0.20950 0.71712 0.71082 0.70461 0.50827 0.43060 0.51948 1.13290 0.85896 0.97375 1.02411 1.17732 1.05255 1.01547 0.50680 0.42568 0.39981 1.17441 0.81393 0.72555 0.53550 0.85417 0.84175 0.85891 0.01721 0.04997 0.00923 1.17449 0.81385 0.76038 0.40098 0.92661 0.89054 0.73316 -0.20350 -0.30832 0.19268 1.17428 0.81405 0.72166 0.78853 0.89176 0.81573 0.92932 0.24872 -0.00169 0.34938 1.17426 0.81423 0.72309 0.72329 0.86648 0.91952 0.91892 0.15560 0.22825 0.22340 1.17428 0.81426 0.72606 0.70147 0.92515 0.90134 0.87095 0.21677 0.21441 0.15035 1.17428 0.81426 0.72635 0.69899 0.92026 0.89262 0.88369 0.20908 0.20164 0.17548 1.17420 0.81396 0.72989 0.59191 0.89110 0.91711 0.85886 0.02342 0.22672 0.28252 1.17441 0.81382 0.75860 0.41800 0.91634 0.91326 0.75527 -0.16724 -0.26697 0.21543 1.17425 0.81405 0.72367 0.75404 0.77501 0.92286 0.94834 0.13047 0.13245 0.35721 1.17438 0.81422 0.73623 0.77306 0.95875 0.89153 0.81290 0.22687 0.19107 0.14162 1.17438 0.81383 0.75357 0.47998 0.89041 0.86889 0.83360 -0.09799 -0.03993 0.01733 1.17439 0.81399 0.75211 0.55897 0.91734 0.85808 0.83502 0.10240 0.17399 0.21693 1.17439 0.81399 0.75181 0.56592 0.90853 0.87118 0.83045 0.07020 0.22777 0.19181 1.17442 0.81412 0.75454 0.52709 0.90648 0.87200 0.82525 0.01309 0.18152 0.16729 1.17442 0.81413 0.75511 0.52688 0.91206 0.86281 0.82875 0.06087 0.10289 0.19223 1.17442 0.81416 0.75579 0.53305 0.92662 0.85730 0.81674 0.15077 0.08471 0.12686 0.50919 0.19656 0.51148 0.27329 0.51105 0.27089 0.51095 0.26714 0.50997 0.26037 0.51287 0.26522 0.51054 0.28149 0.51321 0.26754 0.51058 0.26802 0.51057 0.27935 0.51695 0.24290 0.50648 0.20431 0.50257 0.22626 0.50244 0.22449 0.50341 0.24101 0.51606 0.23495 0.51497 0.23087 0.51608 0.25733 0.51590 0.25597 0.51578 0.25382</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.625494 -0.567353 0.119374 0.619118 -0.731735 -0.747037 -0.695041 -0.696656 -0.509686 0.469068 -0.732361 -0.720633 0.305944 -0.403222 -0.406050 -0.235799 -0.230165 -0.240426 0.294249 0.215226 0.218063 0.221916 0.229663 0.221901 0.207972 0.219251 0.221398 0.210087 0.240148 0.289208 0.271168 0.273070 0.255572 0.248992 0.254159 0.226594 0.228134 0.230396</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.10197626e-01 -8.22132483e-01 1.40346208e+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">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5343 -2.0897 3.5672</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1686</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.0992 -117.3995 -120.2197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9764 9.5829 9.9528</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1402 -3.1600 -5.9802 -5.9764 9.5829 9.9528</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-101.5129 -73.0721 2.5739 -47.6683 -39.0032 -2.8978 -28.3310 -14.6315 49.8371 37.9536</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4736.5391 -2697.5334 -641.2481 -18.2714 -139.1233 -169.0667 159.3035 -249.4868 20.4191 -1261.9723 -967.2946 -566.2529 2.9362 -12.0363 -43.1164</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">-1093.7714001</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.499E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.102E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7955436,-2.3493878,-4.4461558,-4.4433163,7.1246664,7.3996328</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C16H20O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2101976 -0.8221325 1.4034621</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.35880249"
                        y3="2.32196047"
                        z3="0.05622498">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000334056 0.000552530 -0.000260377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000097046 -0.000232091 0.000207145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013382 -0.000173490 0.000129115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000081718 0.000156878 -0.000028771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000271624 -0.000324533 -0.000010385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000069389 -0.000006878 -0.000055246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015085 0.000030386 -0.000041998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000061396 0.000060620 -0.000095144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000052761 0.000046806 0.000032342</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000593533 -0.000203366 0.000103209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022323 -0.000115931 -0.000074061</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000034615 -0.000035546 0.000024640</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024199 0.000010969 -0.000046062</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010585 0.000012626 0.000008194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007955 0.000015630 -0.000016290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018228 -0.000006386 -0.000008035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000035228 0.000084968 0.000063278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002749 0.000017467 0.000022144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005688 0.000000596 0.000020399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003551 0.000001233 0.000007218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008853 -0.000003085 -0.000003236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007981 -0.000010874 0.000005473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003056 -0.000005731 -0.000014043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002251 0.000006081 0.000022578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006544 -0.000004892 0.000029579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007802 -0.000007099 0.000006988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000034272 0.000013595 -0.000030813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000121783 0.000079484 -0.000040999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000015812 0.000012329 0.000030863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001332 0.000027585 0.000021393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008855 0.000003314 0.000010112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000021437 -0.000004587 0.000007181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000020618 -0.000014346 -0.000034013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001843 -0.000006410 -0.000011524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004835 0.000002976 -0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000184 -0.000000352 -0.000005342</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.8299087"
                        y3="3.38644365"
                        z3="-1.14084261"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.77761795"
                        y3="-1.6674835"
                        z3="0.22039756"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8055793"
                        y3="-0.45103837"
                        z3="0.1713068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.34942927"
                        y3="0.83440582"
                        z3="0.2772157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.25728249"
                        y3="-1.25627503"
                        z3="0.43483258"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.68029758"
                        y3="-2.43925099"
                        z3="-1.13020589"/>
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                        id="a8"
                        x3="2.36163787"
                        y3="-2.60398981"
                        z3="1.3938805"/>
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                        x3="0.41423909"
                        y3="-0.7041876"
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                        z3="-0.0575083"/>
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                        x3="-0.3112993"
                        y3="1.6899823"
                        z3="0.02630788"/>
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                        x3="1.56362632"
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                        z3="-1.31780639"/>
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                        id="a25"
                        x3="3.36602912"
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                        z3="-1.11855872"/>
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                        id="a26"
                        x3="1.32825196"
                        y3="-2.97412199"
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                        id="a27"
                        x3="2.42739602"
                        y3="-2.07390931"
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                        id="a28"
                        x3="3.03480307"
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                        x3="0.08089022"
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                        x3="-1.06578593"
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                        x3="2.62170944"
                        y3="3.72154155"
                        z3="1.6474997"/>
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                        x3="0.90295606"
                        y3="4.2861283"
                        z3="1.47700952"/>
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                        id="a33"
                        x3="1.27667154"
                        y3="2.8137747"
                        z3="2.50815544"/>
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                        id="a34"
                        x3="-1.89524237"
                        y3="-1.7657791"
                        z3="1.14669771"/>
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                        id="a35"
                        x3="-2.47632365"
                        y3="1.50864133"
                        z3="-1.6467415"/>
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                        id="a36"
                        x3="-4.28517148"
                        y3="-2.44000999"
                        z3="0.85707115"/>
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                        id="a37"
                        x3="-4.87805763"
                        y3="0.86328533"
                        z3="-1.90548892"/>
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                        id="a38"
                        x3="-5.79480899"
                        y3="-1.12166708"
                        z3="-0.66278303"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.23559999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20OS)]</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">
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                        x3="1.82991"
                        y3="3.38644"
                        z3="-1.14084"/>
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                        id="a3"
                        x3="2.77762"
                        y3="-1.66748"
                        z3="0.2204"/>
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                        id="a4"
                        x3="1.80558"
                        y3="-0.45104"
                        z3="0.17131"/>
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                        id="a5"
                        x3="2.34943"
                        y3="0.83441"
                        z3="0.27722"/>
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                        id="a6"
                        x3="4.25728"
                        y3="-1.25628"
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                        id="a7"
                        x3="2.6803"
                        y3="-2.43925"
                        z3="-1.13021"/>
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                        y3="-2.60399"
                        z3="1.39388"/>
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                        x3="0.41424"
                        y3="-0.70419"
                        z3="0.01151"/>
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                        id="a10"
                        x3="-0.57462"
                        y3="0.31074"
                        z3="-0.05751"/>
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                        id="a11"
                        x3="-0.3113"
                        y3="1.68998"
                        z3="0.02631"/>
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                        id="a12"
                        x3="1.56363"
                        y3="3.4226"
                        z3="1.64072"/>
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                        id="a13"
                        x3="-2.01251"
                        y3="-0.07978"
                        z3="-0.22912"/>
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                        id="a14"
                        x3="-2.54154"
                        y3="-1.20258"
                        z3="0.46417"/>
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                        x3="-2.87735"
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                        z3="-1.07997"/>
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                        id="a17"
                        x3="-4.22979"
                        y3="0.28725"
                        z3="-1.23569"/>
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                        id="a18"
                        x3="-4.74502"
                        y3="-0.83222"
                        z3="-0.54189"/>
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                        id="a19"
                        x3="3.40842"
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                        z3="0.34714"/>
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                        id="a20"
                        x3="4.39843"
                        y3="-0.70807"
                        z3="1.38474"/>
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                        id="a21"
                        x3="4.88548"
                        y3="-2.16441"
                        z3="0.47856"/>
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                        id="a22"
                        x3="4.63558"
                        y3="-0.6316"
                        z3="-0.39515"/>
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                        id="a23"
                        x3="2.96174"
                        y3="-1.78546"
                        z3="-1.9755"/>
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                        id="a24"
                        x3="1.65899"
                        y3="-2.81339"
                        z3="-1.31781"/>
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                        x3="3.36603"
                        y3="-3.30746"
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                        id="a30"
                        x3="-1.06579"
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                        z3="-0.01198"/>
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                        id="a31"
                        x3="2.62171"
                        y3="3.72154"
                        z3="1.6475"/>
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                        id="a32"
                        x3="0.90296"
                        y3="4.28613"
                        z3="1.47701"/>
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                        id="a33"
                        x3="1.27667"
                        y3="2.81378"
                        z3="2.50816"/>
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                        id="a34"
                        x3="-1.89524"
                        y3="-1.76578"
                        z3="1.1467"/>
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                        id="a35"
                        x3="-2.47632"
                        y3="1.50864"
                        z3="-1.64674"/>
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                        id="a36"
                        x3="-4.28517"
                        y3="-2.44001"
                        z3="0.85707"/>
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                        id="a37"
                        x3="-4.87806"
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                        z3="-1.90549"/>
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                        id="a38"
                        x3="-5.79481"
                        y3="-1.12167"
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C16H20OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.23559999999986</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/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/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-653.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=000283644-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000472 0.000113 0.057849 0.014827</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">-1.175628e-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">1407.8546549946</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.358802"
                                 y3="2.32196"
                                 z3="0.056225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.829909"
                                 y3="3.386444"
                                 z3="-1.140843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.777618"
                                 y3="-1.667484"
                                 z3="0.220398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.805579"
                                 y3="-0.451038"
                                 z3="0.171307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.349429"
                                 y3="0.834406"
                                 z3="0.277216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.257282"
                                 y3="-1.256275"
                                 z3="0.434833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.680298"
                                 y3="-2.439251"
                                 z3="-1.130206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.361638"
                                 y3="-2.60399"
                                 z3="1.393881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.414239"
                                 y3="-0.704188"
                                 z3="0.011511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.574616"
                                 y3="0.310742"
                                 z3="-0.057508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.311299"
                                 y3="1.689982"
                                 z3="0.026308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.563626"
                                 y3="3.422597"
                                 z3="1.640715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.012514"
                                 y3="-0.079784"
                                 z3="-0.229122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.541535"
                                 y3="-1.202583"
                                 z3="0.464168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.877351"
                                 y3="0.660803"
                                 z3="-1.079974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.893653"
                                 y3="-1.576088"
                                 z3="0.308243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.229786"
                                 y3="0.287247"
                                 z3="-1.235687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.745017"
                                 y3="-0.832222"
                                 z3="-0.541891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.40842"
                                 y3="1.077808"
                                 z3="0.347141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.398426"
                                 y3="-0.708065"
                                 z3="1.384736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.885477"
                                 y3="-2.164411"
                                 z3="0.478556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.635584"
                                 y3="-0.631598"
                                 z3="-0.39515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.961736"
                                 y3="-1.785464"
                                 z3="-1.975499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.658991"
                                 y3="-2.813392"
                                 z3="-1.317806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.366029"
                                 y3="-3.307462"
                                 z3="-1.118559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.328252"
                                 y3="-2.974122"
                                 z3="1.279166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.427396"
                                 y3="-2.073909"
                                 z3="2.361611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.034803"
                                 y3="-3.481088"
                                 z3="1.432099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.08089"
                                 y3="-1.737292"
                                 z3="-0.111709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.065786"
                                 y3="2.476499"
                                 z3="-0.011976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.621709"
                                 y3="3.721542"
                                 z3="1.6475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.902956"
                                 y3="4.286128"
                                 z3="1.47701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.276672"
                                 y3="2.813775"
                                 z3="2.508155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.895242"
                                 y3="-1.765779"
                                 z3="1.146698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.476324"
                                 y3="1.508641"
                                 z3="-1.646741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.285171"
                                 y3="-2.44001"
                                 z3="0.857071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.878058"
                                 y3="0.863285"
                                 z3="-1.905489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.794809"
                                 y3="-1.121667"
                                 z3="-0.662783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.23559999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.669742 0.000000 4.237411 5.319146 0.000000 2.811116 4.055687 1.557887 0.000000 1.800832 2.965416 2.538903 1.399770 0.000000 4.620422 5.470807 1.550639 2.593974 2.834730 0.000000 5.081643 5.887444 1.558598 2.532205 3.578707 2.517073 0.000000 5.201921 6.526321 1.557930 2.537536 3.615198 2.515865 2.549451 0.000000 3.170453 4.479432 2.560690 1.423182 2.486530 3.905507 3.073920 3.051648 0.000000 2.792139 4.051580 3.902318 2.509580 2.989365 5.103448 4.394042 4.384493 1.418690 0.000000 1.785925 2.970690 4.566361 3.014326 2.806143 5.451537 5.228551 5.239565 2.501734 1.406650 0.000000 1.940094 2.794509 5.422177 4.150030 3.029084 5.531887 6.579227 6.084201 4.583203 4.140010 3.020531 0.000000 4.149165 5.254540 5.066382 3.856943 4.485384 6.413681 5.329308 5.304617 2.517323 1.499838 2.468086 5.343383 0.000000 5.272708 6.537947 5.344993 4.421311 5.301491 6.799092 5.598117 5.183571 3.031484 2.535955 3.678669 6.295149 1.421686 0.000000 4.689924 5.439772 6.252245 4.973100 5.402900 7.541407 6.363986 6.650251 3.726809 2.543731 2.977867 5.895077 1.421394 2.443226 0.000000 6.545730 7.712700 6.672475 5.810829 6.692348 8.158189 6.784616 6.431474 4.405246 3.835350 4.855920 7.519590 2.463000 1.411397 2.822002 0.000000 6.086165 6.806902 7.419223 6.241020 6.773059 8.786548 7.429278 7.662947 4.909727 3.840433 4.349119 7.188027 2.462556 2.821222 1.411691 2.443097 0.000000 6.896609 7.834892 7.607154 6.600323 7.333468 9.065054 7.619971 7.575680 5.190431 4.351234 5.132467 7.916200 2.851414 2.450440 2.450884 1.414526 1.414223 0.000000 2.415260 3.167900 2.819681 2.222023 1.088851 2.485196 3.883609 3.968256 3.500468 4.076360 3.783385 3.251866 5.573026 6.373056 6.459216 7.769488 7.840441 8.421231 0.000000 4.492806 5.453516 2.214314 2.874253 2.793601 1.105790 3.503413 2.782646 4.214203 5.277232 5.456873 5.016372 6.640740 7.018194 7.802918 8.406597 9.072117 9.345044 2.290427 0.000000 5.722178 6.539950 2.180975 3.537771 3.932554 1.105103 2.743441 2.720444 4.726770 6.018834 6.485935 6.603027 7.240771 7.489047 8.406685 8.800469 9.593606 9.775605 3.565242 1.783066 0.000000 4.434472 4.957069 2.214497 2.891782 2.797811 1.105534 2.762437 3.501684 4.241509 5.305487 5.480786 5.478884 6.673026 7.250896 7.653984 8.610151 8.952405 9.383894 2.231366 1.797244 1.781944 0.000000 4.854712 5.359694 2.206758 2.779598 3.509040 2.787146 1.105063 3.518924 3.406921 4.536359 5.176747 6.492736 5.540969 6.047951 6.393835 7.228809 7.520734 7.896705 3.713827 3.809993 3.141141 2.575010 0.000000 5.324464 6.204716 2.220474 2.796366 4.040697 3.499639 1.103741 2.809058 2.786617 4.041975 5.095985 6.902862 4.705082 4.838859 5.718828 5.916655 6.655704 6.748214 4.579737 4.386415 3.749441 3.804159 1.785032 0.000000 6.090933 6.867936 2.197399 3.501131 4.487397 2.723000 1.106414 2.795716 4.094772 5.453981 6.309351 7.493727 6.335434 6.467987 7.397865 7.598447 8.404288 8.499907 4.623923 3.753558 2.483156 3.048826 1.792840 1.788235 0.000000 5.435531 6.823848 2.220125 2.796631 4.068365 3.499016 2.814105 1.103650 2.755897 4.024666 5.100161 6.411250 4.670422 4.333339 6.038652 5.492311 6.917572 6.692427 4.649076 3.817346 3.735031 4.385111 3.830669 2.622877 3.164291 0.000000 5.077437 6.514571 2.207403 2.796033 3.578977 2.780195 3.519974 1.105356 3.384067 4.533296 5.207779 5.610469 5.513731 5.389784 6.889376 6.664819 7.926770 7.836812 3.867017 2.589358 3.097781 3.815244 4.379411 3.830847 3.809760 1.786110 0.000000 6.194948 7.432012 2.196252 3.504539 4.519622 2.727414 2.788639 1.106306 4.073892 5.442868 6.317643 7.061781 6.309036 6.101149 7.643254 7.272935 8.607653 8.452143 4.701091 3.090529 2.463306 3.744453 3.806863 3.146530 2.577928 1.786818 1.792509 0.000000 4.258966 5.510976 2.717997 2.170046 3.451255 4.239379 2.878716 2.867016 1.092524 2.151062 3.452400 5.647473 2.672725 2.737638 3.929324 3.999917 4.893262 4.928852 4.382669 4.683991 4.859516 4.695544 3.431517 2.258996 3.777740 2.240579 3.425889 3.761618 0.000000 2.430465 3.238424 5.656708 4.104729 3.800499 6.516770 6.280779 6.287689 3.508247 2.221221 1.090562 3.246582 2.734599 3.992517 2.778334 4.952053 4.037473 4.976463 4.701470 6.476872 7.562817 6.504822 6.183905 6.092007 7.370191 6.091612 6.208256 7.375163 4.368163 0.000000 2.466966 2.917892 5.576964 4.500626 3.207393 5.378134 6.758288 6.335954 5.209268 4.975651 3.918933 1.099524 6.280749 7.232314 6.859074 8.503437 8.188415 8.933020 3.049455 4.779873 6.413698 5.213247 6.600671 7.240527 7.590256 6.829394 5.842514 7.217681 6.272914 4.231030 0.000000 2.466654 2.919217 6.367019 4.996031 3.930162 6.561697 7.428812 7.043322 5.223963 4.510173 3.212308 1.099532 5.520148 6.558682 5.828539 7.664141 7.049455 7.884990 4.224603 6.096621 7.646361 6.451475 7.281663 7.667188 8.394422 7.275387 6.599735 8.054591 6.283423 3.060683 1.817123 0.000000 2.502117 3.734864 5.250557 4.049643 3.169511 5.454173 6.542333 5.636571 4.399214 4.034237 3.153431 1.097934 5.165667 5.906583 5.896259 7.130412 7.121852 7.671819 3.496843 4.838468 6.474958 5.619792 6.640451 6.815362 7.415390 5.917164 5.023455 6.623762 5.385703 3.457156 1.836816 1.835959 0.000000 5.337372 6.756848 4.764799 4.046728 5.053137 6.214491 5.154942 4.345656 2.783761 2.739727 3.963134 6.255163 2.179269 1.095779 3.436700 2.175462 3.916729 3.441523 6.070759 6.386367 6.825209 6.805538 5.773971 4.450151 5.932044 3.445077 4.500684 5.227722 2.342968 4.475203 7.124910 6.675672 5.734712 0.000000 4.274315 4.725010 6.417000 5.047805 5.238711 7.570942 6.514861 7.040241 4.000221 2.752656 2.742136 5.549035 2.178958 3.436703 1.095845 3.917440 2.176097 3.441991 6.228274 7.833634 8.497312 7.531689 6.366452 5.990743 7.589922 6.567412 7.276539 8.046687 4.408146 2.366183 6.460565 5.375108 5.749045 4.343131 0.000000 7.427795 8.679483 7.133382 6.443874 7.421317 8.634409 7.243413 6.670467 5.080601 4.708642 5.791257 8.318214 3.451877 2.173905 3.917798 1.095837 3.438115 2.180260 8.475047 8.870339 9.182593 9.187942 7.808300 6.340549 7.949619 5.654552 6.888848 7.415964 4.527122 5.940685 9.289483 8.517154 7.827032 2.500046 5.013267 0.000000 6.698841 7.207485 8.338679 7.121203 7.549941 9.665613 8.284718 8.678769 5.842967 4.715925 5.026983 7.785945 3.451221 3.916941 2.173776 3.438052 1.095770 2.179872 8.589882 9.967341 10.496534 9.748086 8.275454 7.523054 9.272506 7.961533 8.955719 9.624263 5.879780 4.552062 8.777236 7.521787 7.820829 5.012486 2.500352 4.346839 0.000000 7.971806 8.870622 8.635070 7.675373 8.428430 10.112735 8.589642 8.541357 6.259492 5.446886 6.200734 8.950028 3.947067 3.443887 3.444243 2.182609 2.182328 1.095653 9.516147 10.405068 10.791593 10.445329 8.879242 7.671383 9.429018 7.611882 8.812399 9.376430 5.933508 5.977793 9.981576 8.870345 8.691858 4.346921 4.347302 2.515351 2.514913 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.21487"
                                 y3="2.11909"
                                 z3="-0.031154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.602061"
                                 y3="3.193588"
                                 z3="-1.249176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.439174"
                                 y3="-1.936613"
                                 z3="-0.120638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.530655"
                                 y3="-0.674233"
                                 z3="-0.031201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.147381"
                                 y3="0.580228"
                                 z3="0.04182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.952476"
                                 y3="-1.602817"
                                 z3="-0.066051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.151999"
                                 y3="-2.663998"
                                 z3="-1.468847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.11053"
                                 y3="-2.885291"
                                 z3="1.070643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.119143"
                                 y3="-0.855991"
                                 z3="-0.037905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.81851"
                                 y3="0.206557"
                                 z3="0.029018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.47791"
                                 y3="1.568696"
                                 z3="0.114071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.65163"
                                 y3="3.163028"
                                 z3="1.544726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.284512"
                                 y3="-0.109804"
                                 z3="0.012702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.788638"
                                 y3="-1.225386"
                                 z3="0.735562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.200686"
                                 y3="0.695213"
                                 z3="-0.717321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.16689"
                                 y3="-1.529296"
                                 z3="0.72549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.579231"
                                 y3="0.391261"
                                 z3="-0.727148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.069447"
                                 y3="-0.721668"
                                 z3="-0.005273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.218496"
                                 y3="0.770689"
                                 z3="-0.003266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.22687"
                                 y3="-1.089302"
                                 z3="0.874045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.534785"
                                 y3="-2.540793"
                                 z3="-0.114736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.266457"
                                 y3="-0.973489"
                                 z3="-0.919026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.36961"
                                 y3="-2.000542"
                                 z3="-2.325373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.098457"
                                 y3="-2.983437"
                                 z3="-1.547922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.789831"
                                 y3="-3.563942"
                                 z3="-1.555002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.05338"
                                 y3="-3.202229"
                                 z3="1.065425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.311193"
                                 y3="-2.386785"
                                 z3="2.036582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.738422"
                                 y3="-3.794266"
                                 z3="1.012102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.277838"
                                 y3="-1.868061"
                                 z3="-0.146205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.191103"
                                 y3="2.391116"
                                 z3="0.179692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.717576"
                                 y3="3.41079"
                                 z3="1.438303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.021375"
                                 y3="4.061442"
                                 z3="1.476894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.433306"
                                 y3="2.544099"
                                 z3="2.424908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.099239"
                                 y3="-1.838048"
                                 z3="1.327259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.823321"
                                 y3="1.538761"
                                 z3="-1.306303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.537646"
                                 y3="-2.388845"
                                 z3="1.295205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.268516"
                                 y3="1.016477"
                                 z3="-1.305683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.139482"
                                 y3="-0.957085"
                                 z3="-0.012913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.23559999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4713739 0.2536008 0.1833434</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10411 LenP2D= 32884.</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= 228 RedAO= T EigKep= 9.79D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38.</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">-1093.13505779686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.67810552874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456952268119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1092.54240819863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.135697330106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.10115763790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.558749439267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.70179390479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.600636266887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.73582635577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034032450977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.76697756386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031151208098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.76986242208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002884858213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77120945414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001347032063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138435384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174899704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77139770703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013353189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138901256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008694470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138806696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000945604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138933908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001272119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138958554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138973267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138973477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138973511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138973517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138973515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1093.77138973517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1093.77138974</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.089019345665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.376463913630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.785818523234e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523484 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=346790217.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 6.18D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.70D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.76D-01 6.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.25D-04 1.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.68D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.90D-12 1.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 9.88D-16 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.02D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 535 with 117 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 214.34 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">274.203 15.953 228.476 4.751 -12.049 140.331</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">494.698 38.715 472.045 0.882 -70.121 273.918</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">PT3056S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T05:13:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.25945 -18.72513 -9.93765 -9.93352 -9.93142 -9.92897 -9.92312 -9.92304 -9.92125 -9.91095 -9.91051 -9.91021 -9.90957 -9.90887 -9.88916 -9.88810 -9.88748 -9.88505 -7.85346 -5.87245 -5.87135 -5.87079 -0.90086 -0.79403 -0.77762 -0.75157 -0.72644 -0.69167 -0.67871 -0.66590 -0.65571 -0.62225 -0.61848 -0.58146 -0.57772 -0.54419 -0.53608 -0.49804 -0.47223 -0.45798 -0.44848 -0.43923 -0.41631 -0.41216 -0.41082 -0.40219 -0.39485 -0.39365 -0.38795 -0.37984 -0.37692 -0.36958 -0.35045 -0.34958 -0.34165 -0.33646 -0.33129 -0.32212 -0.31205 -0.30590 -0.30113 -0.29211 -0.28596 -0.28500 -0.24864 -0.23024 -0.22037 -0.20424 -0.19981 -0.16529</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.06742 -0.04900 -0.04184 -0.03192 -0.01261 0.02070 0.03535 0.06083 0.07009 0.08844 0.09480 0.09996 0.10359 0.11434 0.11578 0.11863 0.12931 0.13140 0.13714 0.14334 0.14684 0.14999 0.15484 0.15727 0.16252 0.16587 0.17035 0.17505 0.18348 0.19517 0.20529 0.20868 0.21417 0.21863 0.22864 0.23377 0.23568 0.23854 0.24508 0.24892 0.26030 0.26866 0.27821 0.27965 0.28191 0.28711 0.29564 0.30269 0.31229 0.31734 0.32900 0.33207 0.34054 0.34658 0.35256 0.35914 0.36344 0.37150 0.37817 0.38060 0.38786 0.39068 0.39619 0.39957 0.40562 0.41518 0.42547 0.42976 0.43652 0.44187 0.44573 0.44701 0.48043 0.48910 0.49516 0.51036 0.51788 0.53206 0.55523 0.56291 0.57538 0.58069 0.59747 0.60579 0.61898 0.62797 0.64091 0.65707 0.66658 0.67339 0.68716 0.70277 0.70920 0.73421 0.74438 0.75678 0.76982 0.82592 0.85274 0.88698 0.89753 0.91259 0.92877 0.93037 0.94636 0.94716 0.96010 0.97911 0.98178 0.99630 1.03796 1.04953 1.06246 1.07437 1.07498 1.07756 1.09217 1.09987 1.12396 1.13850 1.14278 1.15530 1.16532 1.16893 1.19108 1.20341 1.24181 1.25653 1.26575 1.28551 1.30294 1.33420 1.41120 1.45525 1.47978 1.49965 5.11710 5.17873 5.21231 7.51461 22.31101 22.45216 22.51879 22.54342 22.55273 22.58026 22.60699 22.62639 22.63042 22.64696 22.67421 22.68066 22.69365 22.70957 22.77075 22.78611 41.44206 191.78741</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.625606 -0.567386 0.119557 0.618947 -0.731695 -0.747095 -0.694949 -0.696654 -0.509543 0.468941 -0.732332 -0.720723 0.305914 -0.403163 -0.406077 -0.235840 -0.230162 -0.240405 0.294239 0.215260 0.218078 0.221940 0.229625 0.221844 0.207948 0.219215 0.221411 0.210068 0.240091 0.289215 0.271183 0.273093 0.255589 0.248955 0.254173 0.226612 0.228124 0.230393</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.625606 -0.567386 0.119557 0.618947 -0.437456 -0.091816 -0.035531 -0.045960 -0.269452 0.468941 -0.443116 0.079143 0.305914 -0.154208 -0.151903 -0.009228 -0.002038 -0.010013</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">-9.27474464e-02 -8.50638778e-01 1.39906204e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74202833e+02 1.59532596e+01 2.28475605e+02 4.75129441e+00 -1.20486983e+01 1.40331258e+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">-7.2587 -2.0673 -0.0019 -0.0016 0.0011 8.2607 33.3751 50.5618 62.2131</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">33.3009 50.4559 62.2106 78.1750 90.3825 116.2701 135.6183 158.3471 161.7254 193.8774 215.0559 221.0381 236.2183 261.9446 270.2879 282.8729 302.1986 313.3022 323.6800 336.8270 372.2048 383.2440 407.4793 411.0990 454.2372 495.6155 519.8025 550.2204 608.0286 614.7915 626.5869 643.4231 684.6910 701.3056 704.8655 722.1891 751.7413 769.4818 784.5708 788.2061 811.8179 852.0152 855.1446 920.4291 922.1315 924.5526 932.1514 944.3213 952.9114 976.3859 978.1069 989.3380 995.8421 1018.0226 1023.2577 1027.4005 1058.4832 1082.9292 1137.5463 1173.1424 1190.9715 1205.6310 1216.5516 1225.2982 1245.0739 1263.1304 1277.6154 1313.5435 1342.0329 1374.7398 1376.1302 1378.7658 1405.2318 1406.3111 1418.5332 1422.7947 1445.3540 1457.7821 1464.3104 1469.3489 1476.2015 1480.3394 1489.0390 1498.1257 1515.5722 1535.8794 1586.5556 1609.9408 2974.6490 2976.9849 2981.2870 3022.4212 3069.8302 3071.5364 3072.9604 3079.0782 3085.1393 3088.9734 3123.9254 3130.0128 3142.2194 3150.4761 3161.4286 3165.6070 3171.8486 3184.7544 3202.4695 3218.3945</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">2.8473 3.6941 4.4796 4.5539 3.8002 4.0116 1.3903 3.1086 1.9562 1.2049 3.6081 3.8042 1.1274 3.1701 3.9114 3.6070 3.4909 3.7199 1.1339 3.5581 3.3528 2.9178 2.9937 4.2055 3.2109 2.8978 3.5228 6.3984 4.6045 5.9340 3.2792 1.4862 2.0927 2.1587 1.8112 3.0753 3.6593 2.5262 4.2351 4.7081 1.7413 2.7787 1.2704 1.7227 1.3553 1.4592 1.6450 1.2026 2.8137 1.5002 1.5849 4.8069 1.3135 1.8730 1.4115 1.8033 2.0981 1.5917 1.5338 1.0522 1.1206 2.9706 2.5756 1.8206 2.0302 1.3732 1.1630 1.3835 2.1067 2.1830 1.7486 1.2583 1.1939 1.0788 1.0607 2.6974 3.0225 1.0532 1.0482 1.0700 1.3427 1.6530 1.0579 1.0827 3.5339 7.8707 6.2274 6.1059 1.0352 1.0350 1.0360 1.0236 1.1001 1.0997 1.1003 1.0985 1.0996 1.0989 1.0845 1.0874 1.0921 1.0965 1.0896 1.1014 1.1066 1.1091 1.0916 1.0914</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0019 0.0055 0.0102 0.0164 0.0183 0.0320 0.0151 0.0459 0.0301 0.0267 0.0983 0.1095 0.0371 0.1282 0.1684 0.1700 0.1878 0.2151 0.0700 0.2378 0.2737 0.2525 0.2929 0.4188 0.3903 0.4194 0.5608 1.1413 1.0030 1.3215 0.7585 0.3625 0.5780 0.6255 0.5302 0.9450 1.2184 0.8813 1.5359 1.7233 0.6762 1.1885 0.5473 0.8599 0.6790 0.7349 0.8421 0.6318 1.5053 0.8426 0.8934 2.7721 0.7675 1.1437 0.8707 1.1215 1.3850 1.0998 1.1694 0.8532 0.9365 2.5440 2.2459 1.6104 1.8543 1.2908 1.1185 1.4064 2.2355 2.4308 1.9510 1.4093 1.3890 1.2571 1.2575 3.2172 3.7202 1.3187 1.3243 1.3611 1.7240 2.1342 1.3820 1.4318 4.7826 10.9390 9.2357 9.3244 5.3970 5.4042 5.4254 5.5090 6.1080 6.1130 6.1220 6.1360 6.1664 6.1778 6.2355 6.2770 6.3529 6.4123 6.4161 6.5027 6.5597 6.6279 6.5960 6.6603</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.4314 0.5742 2.1750 0.9137 5.4430 5.8142 0.2277 1.1992 0.2520 0.0046 3.2343 3.6320 0.0401 0.4884 4.5914 0.1510 4.5470 1.3723 0.4836 7.4854 4.3812 2.0440 0.3316 1.8976 2.6550 2.3632 3.6196 57.8506 5.3730 1.7725 1.4033 113.7037 3.0111 18.0105 37.7866 26.7381 4.3921 74.4120 37.4030 71.8710 12.0328 10.6841 0.7673 2.6968 0.0967 2.8387 2.9340 0.3413 6.2650 29.5945 32.7959 0.2546 0.1094 2.3469 0.7245 11.9053 7.3749 10.5878 1.0697 0.0047 2.0583 5.4556 9.1268 10.0133 66.7859 2.7694 2.9615 1.1792 2.6795 11.2117 13.6412 25.8989 17.8389 11.0672 10.6153 19.6470 35.9449 0.4740 0.4573 7.3979 33.5881 62.7528 11.7952 18.0268 123.4397 139.0544 4.1754 6.2550 24.8918 30.3845 35.5588 2.4397 1.0185 4.9638 28.9253 110.9120 17.3223 54.6249 3.4914 1.0789 17.7185 32.1762 4.5443 27.7298 1.5469 3.0962 1.9022 3.3928</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.00 -0.01 -0.02 0.01 -0.04 -0.06 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 -0.01 0.21 0.14 0.15 -0.10 -0.12 -0.12 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.04 -0.06 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 0.02 0.01 0.01 0.04 -0.01 0.00 0.04 0.00 0.01 0.06 0.00 0.00 0.07 -0.11 -0.07 0.27 0.00 -0.01 0.22 0.11 0.04 0.29 0.27 0.23 0.00 0.14 0.19 -0.26 0.12 0.13 -0.12 -0.12 -0.14 -0.28 -0.24 -0.22 -0.05 -0.10 -0.11 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.04 -0.06 -0.02 0.04 -0.09 -0.02 0.07 -0.04 0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 0.01 0.05 -0.02 0.00 0.05 -0.01 0.01 0.08 0.00 0.00 0.02 0.03 0.03 0.05 -0.01 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.05 -0.06 0.01 -0.05 -0.07 -0.01 0.00 0.06 0.00 0.01 0.02 -0.01 0.01 -0.03 -0.02 -0.03 0.05 0.00 0.00 0.02 -0.02 0.13 0.19 0.04 -0.13 -0.17 -0.02 0.12 0.18 0.04 -0.14 -0.19 0.01 -0.01 -0.02 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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1684</scalar>
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               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.713E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.132E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3111483</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3303657</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H20O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2101287 -0.8218956 1.40353</array>
                  <array dataType="xsd:double"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,12,18,16,17,14,15,9,11,5,13,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38SO1CC3C3CCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s3;s3;s3;s4;s9;s1s10;s1;s10;s13;s13;s14;s15;s16s17;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
