<?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">000286191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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="-0.00219"
                        y3="2.53947"
                        z3="0.45259"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.15034"
                        y3="-1.69513"
                        z3="-3.71818"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-5.15205"
                        y3="-1.70581"
                        z3="-3.7105"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.65539"
                        y3="-1.0530"
                        z3="0.25249"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.64745"
                        y3="-1.06928"
                        z3="0.25985"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.00461"
                        y3="3.31036"
                        z3="-0.77658"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.00222"
                        y3="3.20523"
                        z3="1.74852"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.44338"
                        y3="-0.30451"
                        z3="-2.05894"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.44508"
                        y3="-0.31217"
                        z3="-2.0538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.36961"
                        y3="1.47097"
                        z3="0.42108"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37026"
                        y3="1.46615"
                        z3="0.42331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.86487"
                        y3="1.01384"
                        z3="-0.80264"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.86753"
                        y3="1.0095"
                        z3="-0.79978"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.99104"
                        y3="1.11304"
                        z3="1.61991"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.98682"
                        y3="1.10381"
                        z3="1.62332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5956"
                        y3="-0.22153"
                        z3="0.40957"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.59019"
                        y3="-0.23429"
                        z3="0.41531"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.97308"
                        y3="0.15651"
                        z3="-0.82631"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.97273"
                        y3="0.14825"
                        z3="-0.82173"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.09926"
                        y3="0.26403"
                        z3="1.62648"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.09197"
                        y3="0.25082"
                        z3="1.63162"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.40434"
                        y3="-1.48977"
                        z3="1.44235"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.39121"
                        y3="-1.51101"
                        z3="1.45113"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.49223"
                        y3="-2.36676"
                        z3="0.82757"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.47768"
                        y3="-2.39091"
                        z3="0.83799"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.40443"
                        y3="-2.93168"
                        z3="1.90817"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.38462"
                        y3="-2.96109"
                        z3="1.92024"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.25375"
                        y3="-0.94452"
                        z3="-2.67467"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.2550"
                        y3="-0.95394"
                        z3="-2.66828"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.40667"
                        y3="1.32932"
                        z3="-1.75002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.41328"
                        y3="1.3284"
                        z3="-1.74793"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.61391"
                        y3="1.51121"
                        z3="2.57164"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.60834"
                        y3="1.50162"
                        z3="2.57465"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.56928"
                        y3="-0.00285"
                        z3="2.56921"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.55822"
                        y3="-0.01946"
                        z3="2.57525"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.71667"
                        y3="-2.04667"
                        z3="2.09886"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.80269"
                        y3="-0.59585"
                        z3="1.9493"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.79136"
                        y3="-0.61951"
                        z3="1.9609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.69953"
                        y3="-2.06656"
                        z3="2.10457"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.07647"
                        y3="-1.77785"
                        z3="0.08854"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.02744"
                        y3="-3.18514"
                        z3="0.23777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.01161"
                        y3="-3.20654"
                        z3="0.24537"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.06624"
                        y3="-1.80286"
                        z3="0.10171"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.18712"
                        y3="-3.56195"
                        z3="1.46425"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.85783"
                        y3="-3.55659"
                        z3="2.62437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.91282"
                        y3="-2.14108"
                        z3="2.47311"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.16629"
                        y3="-3.59346"
                        z3="1.4775"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.89426"
                        y3="-2.17336"
                        z3="2.48806"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.83363"
                        y3="-3.58523"
                        z3="2.63374"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
               </bondArray>
               <formula concise="C20H20N2O4S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.41999999999973</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/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/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-24512.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=000286191.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">000286191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 32 16 16 16 16 14 14 12 12 12 12 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="49">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="49">0 0 0 0 0 0 0 2 2 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">6 7 10 11 28 29 16 22 17 23 18 28 19 29 12 14 13 15 18 30 19 31 20 32 21 33 18 20 19 21 34 35 24 36 37 25 38 39 26 40 41 27 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4509 1.4569 1.7391 1.7391 1.5672 1.5672 1.3562 1.4722 1.3562 1.4722 1.3975 1.2023 1.3975 1.2023 1.3971 1.397 1.3971 1.3969 1.4013 1.0986 1.4013 1.0986 1.3961 1.0984 1.3961 1.0984 1.4345 1.4011 1.4345 1.4011 1.0867 1.0867 1.5266 1.1018 1.1022 1.5266 1.1022 1.1018 1.5228 1.111 1.1107 1.5228 1.1107 1.111 1.0986 1.0965 1.0967 1.0986 1.0967 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 6 6 7 7 10 16 17 18 19 1 1 12 1 1 13 10 10 18 11 11 19 10 10 20 11 11 21 4 4 18 5 5 19 8 8 12 9 9 13 14 14 16 15 15 17 4 4 4 24 24 36 5 5 5 25 25 38 22 22 22 26 26 40 23 23 23 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 10 11 10 11 11 22 23 28 29 12 14 14 13 15 15 18 30 30 19 31 31 20 32 32 21 33 33 18 20 20 19 21 21 12 16 16 13 17 17 16 34 34 17 35 35 24 36 37 36 37 37 25 38 39 38 39 39 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.7145 108.2045 108.2002 107.2701 107.276 103.9467 119.0667 119.0671 148.6657 148.6655 119.7707 119.5226 120.675 119.7669 119.5263 120.6751 119.6917 120.8992 119.4026 119.6917 120.8971 119.4048 120.8627 119.8644 119.2691 120.8625 119.8657 119.2679 113.6347 126.1515 120.2137 113.6347 126.1516 120.2138 118.8717 121.7965 119.3317 118.872 121.7963 119.3315 119.2019 119.7871 121.0084 119.2019 119.7873 121.0082 101.9751 108.3012 108.3598 113.2252 113.1781 111.1886 101.9751 108.3591 108.3019 113.1782 113.225 111.1886 110.7461 109.762 109.8106 110.7116 110.7412 104.9152 110.7461 109.8107 109.7619 110.7412 110.7116 104.9152 110.6631 112.1059 112.0739 106.9859 106.9462 107.7873 110.663 112.0739 112.1059 106.9463 106.9858 107.7873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">2 3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">28 29 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">8 9 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">24 25 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">191.0048</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.005</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.543</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4572</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">6 6 7 7 11 11 6 6 7 7 10 10 22 22 16 16 16 23 23 17 17 17 28 28 29 29 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 30 30 11 11 31 31 10 10 32 32 11 11 33 33 4 4 20 20 4 4 18 18 5 5 21 21 5 5 19 19 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 22 22 22 40 40 40 41 41 41 23 23 23 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">10 10 10 10 10 10 11 11 11 11 11 11 16 16 22 22 22 17 17 23 23 23 18 18 19 19 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">12 14 12 14 12 14 13 15 13 15 13 15 18 20 24 36 37 19 21 25 38 39 12 16 13 17 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 8 16 8 16 9 17 9 17 16 34 16 34 17 35 17 35 8 12 8 12 14 34 14 34 9 13 9 13 15 35 15 35 26 40 41 26 40 41 26 40 41 27 42 43 27 42 43 27 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-28.7768 149.191 -160.4822 17.4856 86.0864 -95.9458 28.6489 -149.3184 160.3554 -17.6118 -86.2174 95.8153 178.4978 -1.4572 -179.1172 61.2298 -59.4925 -178.5022 1.4516 179.1256 59.5011 -61.2212 177.5033 -2.3381 -177.5038 2.3373 179.7866 0.7185 1.8426 -177.2255 -179.591 -0.3035 -1.642 177.6455 -179.7876 -0.7205 -1.8442 177.223 179.5925 0.3068 1.6442 -177.6416 179.1634 -0.9912 -1.7545 178.091 -179.1641 0.9909 1.7547 -178.0903 0.5654 179.9861 -178.7263 0.6944 -0.5663 -179.9866 178.7237 -0.6966 -0.1759 179.9833 179.782 -0.0588 -179.7731 0.8135 0.2746 -179.1388 0.1769 -179.9828 -179.78 0.0604 179.7734 -0.8136 -0.2756 179.1374 179.8328 57.2891 -57.5532 -64.0428 173.4136 58.5712 63.6604 -58.8832 -173.7255 -179.8267 57.5591 -57.2831 -63.6552 173.7307 58.8885 64.048 -58.5661 -173.4083 -179.9618 60.6861 -60.6809 -57.9726 -177.3247 61.3083 57.9672 -61.3849 177.248 179.9623 60.6814 -60.6856 -57.9665 -177.2474 61.3855 57.9733 -61.3076 177.3253</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 25651 NPrTT= 127926 LenC2= 18450 LenP2D= 53815.</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= 354 RedAO= T EigKep= 4.01D-04 NBF= 354</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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 14 out of a maximum of 256</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="141">0.00413 0.00414 0.00446 0.00464 0.00488 0.00736 0.00745 0.01176 0.01189 0.01690 0.01725 0.01759 0.01760 0.01815 0.01819 0.01863 0.01872 0.01974 0.01984 0.02091 0.02100 0.02103 0.02104 0.02106 0.02109 0.02129 0.02132 0.02137 0.02148 0.02272 0.02278 0.03722 0.03723 0.04308 0.04872 0.04918 0.05369 0.05381 0.05495 0.05495 0.05625 0.05625 0.05670 0.05865 0.08149 0.08326 0.08615 0.10124 0.10405 0.11000 0.11589 0.11892 0.12052 0.12053 0.12918 0.13335 0.13469 0.13494 0.15475 0.15863 0.15973 0.15990 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16039 0.16202 0.18855 0.19227 0.20033 0.21888 0.21913 0.21981 0.22375 0.22596 0.23010 0.23493 0.24298 0.24596 0.24942 0.24955 0.24998 0.25000 0.25000 0.25249 0.25375 0.25542 0.25748 0.28263 0.29738 0.29962 0.30098 0.31053 0.31566 0.32494 0.32500 0.32526 0.32529 0.33444 0.33453 0.33480 0.33495 0.33825 0.33833 0.33838 0.33851 0.33857 0.33864 0.34054 0.34063 0.34077 0.34256 0.35199 0.35286 0.35475 0.38210 0.38884 0.38918 0.41316 0.41846 0.42006 0.43900 0.44439 0.45649 0.45804 0.45841 0.46033 0.46152 0.46178 0.46551 0.47825 0.52808 0.53731 0.55392 0.58130 0.93575 1.03976 1.04328</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.56245158D-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">0.00277399 0.00000356 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000265 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
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                     </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">0.000211 0.000022 0.008665 0.002772</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">-4.505815e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">6 7 10 11 28 29 16 22 17 23 18 28 19 29 12 14 13 15 18 30 19 31 20 32 21 33 18 20 19 21 34 35 24 36 37 25 38 39 26 40 41 27 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.6371 1.6383 1.891 1.891 1.6248 1.6248 1.3859 1.4827 1.3859 1.4827 1.3754 1.212 1.3754 1.212 1.4008 1.4018 1.4008 1.4018 1.4148 1.0942 1.4148 1.0943 1.412 1.0946 1.412 1.0946 1.4403 1.4159 1.4403 1.4159 1.0929 1.0929 1.5295 1.1094 1.1093 1.5295 1.1093 1.1094 1.5447 1.1054 1.1054 1.5447 1.1054 1.1054 1.1037 1.1062 1.1061 1.1037 1.1061 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">6 6 6 7 7 10 16 17 18 19 1 1 12 1 1 13 10 10 18 11 11 19 10 10 20 11 11 21 4 4 18 5 5 19 8 8 12 9 9 13 14 14 16 15 15 17 4 4 4 24 24 36 5 5 5 25 25 38 22 22 22 26 26 40 23 23 23 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 10 11 10 11 11 22 23 28 29 12 14 14 13 15 15 18 30 30 19 31 31 20 32 32 21 33 33 18 20 20 19 21 21 12 16 16 13 17 17 16 34 34 17 35 35 24 36 37 36 37 37 25 38 39 38 39 39 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">123.8851 106.594 106.5782 106.2731 106.2853 106.054 118.7513 118.7524 162.4227 162.4194 118.03 118.2428 123.6293 118.0158 118.2557 123.6304 118.3034 121.2716 120.3966 118.3037 121.2633 120.4046 118.1991 120.2212 121.5509 118.198 120.2274 121.5457 114.8479 125.1049 120.0442 114.848 125.1041 120.0449 120.7924 119.6948 119.5116 120.7919 119.696 119.511 120.288 119.3498 120.3603 120.288 119.3501 120.3601 106.9585 109.1328 109.0858 111.2721 111.2496 109.0815 106.9568 109.088 109.1313 111.2475 111.2745 109.0822 111.3042 108.8822 108.9267 110.3455 110.3666 106.8959 111.3042 108.9279 108.881 110.3671 110.3445 106.8963 110.4762 111.5215 111.4703 107.6394 107.6417 107.9191 110.4768 111.4698 111.5209 107.6419 107.6395 107.9195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">28 29 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">8 9 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">24 25 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">183.4317</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.3906</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9895</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">6 6 7 7 11 11 6 6 7 7 10 10 22 22 16 16 16 23 23 17 17 17 28 28 29 29 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 30 30 11 11 31 31 10 10 32 32 11 11 33 33 4 4 20 20 4 4 18 18 5 5 21 21 5 5 19 19 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 22 22 22 40 40 40 41 41 41 23 23 23 42 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">10 10 10 10 10 10 11 11 11 11 11 11 16 16 22 22 22 17 17 23 23 23 18 18 19 19 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">12 14 12 14 12 14 13 15 13 15 13 15 18 20 24 36 37 19 21 25 38 39 12 16 13 17 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 8 16 8 16 9 17 9 17 16 34 16 34 17 35 17 35 8 12 8 12 14 34 14 34 9 13 9 13 15 35 15 35 26 40 41 26 40 41 26 40 41 27 42 43 27 42 43 27 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-22.4779 154.0574 -156.3481 20.1872 90.823 -92.6417 22.2986 -154.2331 156.1663 -20.3654 -91.0132 92.4551 178.7525 -0.6162 -179.8676 59.651 -59.4395 -178.7434 0.6218 179.8278 59.4019 -59.6899 -179.2311 1.1558 179.256 -1.1332 178.065 -0.0049 1.731 -176.3389 -177.9502 0.1257 -1.6235 176.4524 -178.0527 0.0131 -1.7221 176.3437 177.9434 -0.133 1.6211 -176.4553 179.837 -0.5492 -2.0756 177.5382 -179.8446 0.5438 2.0723 -177.5392 0.329 179.8365 -177.72 1.7875 -0.3364 -179.8393 177.7133 -1.7896 -0.4348 179.9471 178.9686 -0.6495 -179.8994 0.5981 0.7623 -178.7401 0.4297 -179.9545 -178.9704 0.6454 179.9136 -0.5885 -0.7518 178.7461 179.8428 57.9868 -58.2448 -61.0509 177.0931 60.8615 60.8063 -61.0497 -177.2813 -179.8409 58.2453 -57.9868 -60.8039 177.2823 61.0502 61.0543 -60.8595 -177.0916 -179.7224 60.6108 -60.086 -58.7197 -178.3866 60.9167 59.2043 -60.4625 178.8407 179.7248 60.0883 -60.6082 -59.2001 -178.8366 60.467 58.7242 -60.9123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.002188"
                                 y3="2.539472"
                                 z3="0.452585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.150345"
                                 y3="-1.695127"
                                 z3="-3.718183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.152045"
                                 y3="-1.705814"
                                 z3="-3.710504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.655386"
                                 y3="-1.052999"
                                 z3="0.252491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.647455"
                                 y3="-1.069276"
                                 z3="0.25985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.004611"
                                 y3="3.310363"
                                 z3="-0.776576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.002216"
                                 y3="3.205229"
                                 z3="1.748518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.443379"
                                 y3="-0.304509"
                                 z3="-2.058941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.445081"
                                 y3="-0.312168"
                                 z3="-2.053802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.369614"
                                 y3="1.470974"
                                 z3="0.421083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.37026"
                                 y3="1.466154"
                                 z3="0.423311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.864867"
                                 y3="1.013837"
                                 z3="-0.802644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.867534"
                                 y3="1.009499"
                                 z3="-0.799782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.991036"
                                 y3="1.113037"
                                 z3="1.61991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.986823"
                                 y3="1.103813"
                                 z3="1.623318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.5956"
                                 y3="-0.221525"
                                 z3="0.409571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.590193"
                                 y3="-0.234292"
                                 z3="0.415305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.973075"
                                 y3="0.156507"
                                 z3="-0.82631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.97273"
                                 y3="0.14825"
                                 z3="-0.82173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.099262"
                                 y3="0.264034"
                                 z3="1.626478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.091972"
                                 y3="0.250822"
                                 z3="1.631622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.404335"
                                 y3="-1.489772"
                                 z3="1.442345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.391214"
                                 y3="-1.511013"
                                 z3="1.451126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.492229"
                                 y3="-2.366756"
                                 z3="0.827573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.477676"
                                 y3="-2.390911"
                                 z3="0.837986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.404428"
                                 y3="-2.931682"
                                 z3="1.908169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.384624"
                                 y3="-2.961089"
                                 z3="1.920242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.253747"
                                 y3="-0.944518"
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                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.254998"
                                 y3="-0.953942"
                                 z3="-2.668282">
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                           <atom elementType="H"
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                                 x3="1.406671"
                                 y3="1.329315"
                                 z3="-1.750019">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.41328"
                                 y3="1.328403"
                                 z3="-1.74793">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.61391"
                                 y3="1.511214"
                                 z3="2.57164">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.608339"
                                 y3="1.501619"
                                 z3="2.574647">
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                           <atom elementType="H"
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                                 x3="3.569276"
                                 y3="-0.002845"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="-0.019464"
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                           <atom elementType="H"
                                 id="a36"
                                 x3="4.71667"
                                 y3="-2.046674"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a40"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="-3.18514"
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                           </atom>
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                                 id="a42"
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                                 y3="-1.802855"
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                                 y3="-3.556588"
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                                 id="a46"
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                                 y3="-2.141079"
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                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.166289"
                                 y3="-3.593457"
                                 z3="1.477501">
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                           </atom>
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                                 id="a48"
                                 x3="-7.894262"
                                 y3="-2.173358"
                                 z3="2.488058">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.833634"
                                 y3="-3.585232"
                                 z3="2.633738">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O4S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.41999999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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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"
                                 id="a1"
                                 x3="-0.002126"
                                 y3="2.477571"
                                 z3="0.396003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.428769"
                                 y3="-1.337729"
                                 z3="-4.101439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.435681"
                                 y3="-1.345052"
                                 z3="-4.091973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.924762"
                                 y3="-1.045819"
                                 z3="0.188441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.916852"
                                 y3="-1.063119"
                                 z3="0.196057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.005093"
                                 y3="3.291687"
                                 z3="-1.024325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.00205"
                                 y3="3.203307"
                                 z3="1.864803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.770789"
                                 y3="-0.195012"
                                 z3="-2.105015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.773812"
                                 y3="-0.201876"
                                 z3="-2.098999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.510742"
                                 y3="1.343436"
                                 z3="0.365251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5108"
                                 y3="1.33781"
                                 z3="0.367758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.046974"
                                 y3="0.994889"
                                 z3="-0.881083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.050026"
                                 y3="0.990729"
                                 z3="-0.877684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.076679"
                                 y3="0.959116"
                                 z3="1.588832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.071066"
                                 y3="0.948008"
                                 z3="1.592218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.797432"
                                 y3="-0.252112"
                                 z3="0.329048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.791795"
                                 y3="-0.265902"
                                 z3="0.334979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.203599"
                                 y3="0.180656"
                                 z3="-0.909704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.203818"
                                 y3="0.17244"
                                 z3="-0.904598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.2324"
                                 y3="0.148305"
                                 z3="1.56403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.223875"
                                 y3="0.13302"
                                 z3="1.56913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.622168"
                                 y3="-1.516815"
                                 z3="1.409189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.60847"
                                 y3="-1.539844"
                                 z3="1.417869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.813832"
                                 y3="-2.356496"
                                 z3="0.946289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.799372"
                                 y3="-2.381542"
                                 z3="0.956672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.619113"
                                 y3="-2.898373"
                                 z3="2.147938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.59879"
                                 y3="-2.929386"
                                 z3="2.159537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.502809"
                                 y3="-0.700244"
                                 z3="-2.928326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.507011"
                                 y3="-0.707301"
                                 z3="-2.921148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.607288"
                                 y3="1.365072"
                                 z3="-1.812221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.61477"
                                 y3="1.365144"
                                 z3="-1.809219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.644017"
                                 y3="1.311047"
                                 z3="2.530725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.636508"
                                 y3="1.298843"
                                 z3="2.53364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.690717"
                                 y3="-0.160104"
                                 z3="2.507023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.677769"
                                 y3="-0.179748"
                                 z3="2.512831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.918757"
                                 y3="-2.118871"
                                 z3="2.020417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.95446"
                                 y3="-0.638035"
                                 z3="1.998962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.941201"
                                 y3="-0.663856"
                                 z3="2.011533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.901093"
                                 y3="-2.141705"
                                 z3="2.024694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.459841"
                                 y3="-1.734841"
                                 z3="0.299658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.443804"
                                 y3="-3.191295"
                                 z3="0.32327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.42921"
                                 y3="-3.213367"
                                 z3="0.329771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.449478"
                                 y3="-1.75976"
                                 z3="0.314283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.477694"
                                 y3="-3.49751"
                                 z3="1.798689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.997816"
                                 y3="-3.547401"
                                 z3="2.793291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.015917"
                                 y3="-2.076597"
                                 z3="2.773038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.456874"
                                 y3="-3.529966"
                                 z3="1.811544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.995736"
                                 y3="-2.110654"
                                 z3="2.788523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.973306"
                                 y3="-3.578542"
                                 z3="2.800705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O4S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.41999999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 8.017364 0.000000 8.017350 10.864457 0.000000 6.060659 4.329239 11.213843 0.000000 6.060610 11.206059 4.328495 9.841633 0.000000 1.637108 7.773480 7.771815 6.677441 6.676754 0.000000 1.638312 9.258015 9.257165 6.718536 6.718808 2.890481 0.000000 5.256679 2.835562 9.488397 2.704712 9.029045 5.251880 6.445334 0.000000 5.256433 9.486171 2.835596 9.033815 2.704729 5.250063 6.444625 7.544607 0.000000 1.891026 6.518505 8.680300 4.170771 6.865428 2.832730 2.827775 3.684678 6.032166 0.000000 1.891018 8.676972 6.518561 6.865151 4.170747 2.832434 2.827994 6.029870 3.684664 3.021548 0.000000 2.833391 5.219994 8.472028 3.686466 7.341015 3.083306 4.076211 2.425987 6.066063 1.400849 3.786153 0.000000 2.833174 8.470342 5.220171 7.343828 3.686448 3.081828 4.075652 6.065823 2.425975 3.787923 1.400841 4.097004 0.000000 2.837249 6.992224 9.696200 3.753989 7.412067 4.074709 3.071427 4.224515 7.012578 1.401834 3.808469 2.470353 4.807743 0.000000 2.837430 9.689678 6.992051 7.408613 3.753984 4.075214 3.072703 7.007374 4.224531 3.806725 1.401837 4.803922 2.470361 4.147761 0.000000 4.678920 4.844486 10.295160 1.385862 8.752951 5.371156 5.360459 2.434878 7.951206 2.788554 5.541360 2.466481 6.098657 2.452574 6.121695 0.000000 4.678884 10.288315 4.844051 8.752606 1.385860 5.370592 5.360777 7.946777 2.434886 5.541460 2.788531 6.095869 2.466461 6.124688 2.452577 7.589241 0.000000 4.154199 4.176607 9.332298 2.381714 8.289235 4.470722 5.206774 1.375354 7.088373 2.417299 5.019609 1.414771 5.315809 2.849322 5.888169 1.440289 7.119283 0.000000 4.154038 9.328557 4.176524 8.291725 2.381707 4.469439 5.206444 7.086690 1.375354 5.021038 2.417290 5.314866 1.414764 5.892343 2.849337 7.121771 1.440281 6.407425 0.000000 4.153544 6.255388 10.457347 2.486416 8.351599 5.202095 4.459279 3.724194 7.913749 2.414439 5.034276 2.846141 5.880108 1.411992 5.363495 1.415901 7.142930 2.474113 6.893447 0.000000 4.153651 10.449245 6.254988 8.348429 2.486413 5.202283 4.460296 7.907735 3.724213 5.032994 2.414424 5.876072 2.846135 5.364578 1.411987 7.140370 1.415910 6.889073 2.474124 6.456296 0.000000 6.972400 5.516929 12.351855 1.482714 10.618309 7.791646 7.356559 4.186216 10.115380 5.116119 7.753238 4.933155 8.389287 4.328164 8.080514 2.468976 9.557270 3.756082 9.279291 2.916778 9.000002 0.000000 6.972441 12.341972 5.515991 10.616239 1.482710 7.791396 7.357253 10.108897 4.186226 7.752708 5.116105 8.385457 4.933142 8.083041 4.328167 9.555876 2.468986 9.275251 3.756078 9.001789 2.916787 11.230666 0.000000 8.374265 5.332527 13.283737 2.420908 11.825592 9.070999 8.843716 4.821056 11.225613 6.492293 9.125902 6.106882 9.648770 5.817797 9.501494 3.729355 10.826985 4.787027 10.496410 4.413874 10.360559 1.529511 12.458046 0.000000 8.374240 13.274091 5.331302 11.824960 2.420880 9.070398 8.844141 11.219766 4.821005 9.125965 6.492257 9.645490 6.106829 9.504942 5.817792 10.826848 3.729338 10.493220 4.786978 10.363661 4.413877 12.459824 1.529512 13.613231 0.000000 9.489644 6.803523 14.552557 3.811969 12.819064 10.320300 9.766923 6.340770 12.454168 7.647425 10.221037 7.441854 10.852269 6.775794 10.440452 4.991623 11.850128 6.190828 11.656916 5.372750 11.273631 2.538156 13.317190 1.544690 14.476842 0.000000 9.489707 14.541338 6.802245 12.816880 3.811955 10.320028 9.767663 12.447110 6.340733 10.220570 7.647422 10.848321 7.441827 10.443220 6.775822 11.848728 4.991631 11.652649 6.190802 11.275704 5.372782 13.317362 2.538163 14.474939 1.544696 15.217939 0.000000 6.437710 1.624803 10.027135 3.164127 9.930934 6.315212 7.648891 1.212004 8.332983 4.896605 7.154112 3.618812 7.071362 5.389276 8.146648 3.362865 8.924027 2.557100 8.015557 4.745022 8.979036 4.553437 11.037767 4.805896 12.068938 6.349139 13.315559 0.000000 6.437459 10.025480 1.624803 9.936925 3.164102 6.313248 7.648062 8.333695 1.212008 7.156765 4.896597 7.072060 3.618815 8.152413 5.389280 8.929431 3.362846 8.017972 2.557094 8.985954 4.745016 11.045696 4.553396 12.076357 4.805778 13.324387 6.349026 9.009825 0.000000 2.950274 5.210506 7.883239 4.562967 7.245253 2.632945 4.414700 2.683342 5.611935 2.179718 3.804671 1.094247 3.793341 3.457208 5.029357 3.463675 6.034951 2.183022 5.039136 3.939617 6.024253 5.899323 8.422540 6.969042 9.611234 8.366711 10.907296 3.727634 6.550504 0.000000 2.949766 7.884874 5.211093 7.250439 4.563041 2.630340 4.413405 5.614786 2.683466 3.807573 2.179629 3.795641 1.094254 5.033727 3.457164 6.039837 3.463717 5.042700 2.183108 6.029475 3.939619 8.428352 5.899381 9.616900 6.969069 10.913352 8.366751 6.553091 3.727797 3.222059 0.000000 2.937279 8.082448 10.051722 4.669518 7.357468 4.391000 2.594925 5.318032 7.285338 2.169813 3.825181 3.450039 5.036448 1.094630 3.848952 3.453700 6.070923 3.942922 6.049742 2.193041 5.099881 5.008027 7.871759 6.533628 9.348993 7.318983 10.175880 6.482223 8.463556 4.343437 5.427498 0.000000 2.937703 10.044598 8.082242 7.351712 4.669455 4.392273 2.597264 7.279258 5.318042 3.822183 2.169878 5.031975 3.450082 3.846536 1.094624 6.065756 3.453664 6.044304 3.942934 5.096092 2.192979 7.866429 5.007950 9.342882 6.533546 10.170148 7.318926 8.456987 6.482215 5.423385 4.343420 3.280549 0.000000 5.005080 6.933931 11.324398 2.771855 8.958027 6.168005 5.036021 4.612865 8.771339 3.405894 5.820308 3.938929 6.762898 2.168144 5.938260 2.182528 7.792108 3.468058 7.699634 1.092889 6.984064 2.603153 9.463869 4.124788 10.834221 4.802015 11.629387 5.522161 9.847193 5.032167 7.007462 2.520681 5.523456 0.000000 5.005263 11.314527 6.933370 8.953011 2.771843 6.168539 5.037450 8.763889 4.612883 5.818318 3.405888 6.758040 3.938928 5.938388 2.168145 7.787988 2.182536 7.693950 3.468066 6.982712 1.092892 9.460159 2.603154 10.828941 4.124796 11.625128 4.802056 9.838646 5.522145 7.001740 5.032173 5.526679 2.520596 7.368514 0.000000 6.926838 6.192529 12.048838 2.123114 10.058932 7.923944 7.250112 4.694492 9.808426 5.132417 7.484592 5.134330 8.162875 4.211612 7.645046 2.757333 9.063548 4.100634 8.932080 2.862197 8.460327 1.109440 10.560343 2.191238 11.769244 2.813504 12.544532 5.164840 10.735767 6.147584 8.336153 4.769557 7.410511 2.362548 8.826263 0.000000 6.910673 6.162858 12.935791 2.122393 11.027992 7.752371 7.089000 4.669831 10.565169 5.132433 7.892712 5.121479 8.660240 4.213821 8.190851 2.755054 9.894281 4.086298 9.641659 2.866550 9.220690 1.109281 11.612592 2.190833 12.914582 2.811119 13.746515 5.137054 11.560911 6.118452 8.706791 4.760422 7.852400 2.368771 9.656807 1.807212 0.000000 6.910218 12.926668 6.162172 11.024460 2.122417 7.752427 7.088723 10.558813 4.669847 7.891192 5.131970 8.656188 5.121178 8.191404 4.213297 9.891473 2.754841 9.637126 4.086131 9.220348 2.866110 11.610420 1.109279 12.910873 2.190807 13.743863 2.811073 11.553392 5.137132 8.701570 6.118250 7.855273 4.759743 9.657801 2.368287 10.956999 11.895695 0.000000 6.927498 12.036692 6.191450 10.055856 2.123090 7.923956 7.252264 9.800289 4.694523 7.484089 5.132889 8.158272 5.134639 7.648161 4.212175 9.061463 2.757593 8.926931 4.100824 8.462273 2.862686 10.559753 1.109439 11.766417 2.191268 12.543656 2.813573 10.725838 5.164704 8.329371 6.147910 7.417279 4.770106 8.830549 2.363065 9.819878 10.959230 1.807217 0.000000 8.569402 4.863395 13.628384 2.629400 12.395341 9.096381 9.083765 4.665043 11.588723 6.698647 9.482521 6.176140 9.962551 6.156119 9.985318 3.951277 11.347173 4.821543 10.899614 4.797513 10.919810 2.157692 13.117514 1.105402 14.288984 2.189820 15.220002 4.498256 12.435231 6.951393 9.818647 6.933895 9.845683 4.643118 11.461361 3.092830 2.521267 13.552322 12.487353 0.000000 8.584366 4.903474 12.807230 2.632249 11.558971 9.243016 9.209576 4.692472 10.918044 6.700795 9.153714 6.189242 9.543414 6.156244 9.552333 3.955012 10.645447 4.836238 10.290723 4.796408 10.298896 2.158284 12.214039 1.105424 13.283020 2.190106 14.164566 4.532733 11.688319 6.979447 9.499961 6.941318 9.504658 4.640731 10.784703 2.521145 3.092982 12.752510 11.519686 1.775993 0.000000 8.584788 12.797082 4.901991 11.559885 2.632238 9.242218 9.210777 10.912316 4.692456 9.154701 6.701151 9.540508 6.189477 9.557458 6.156642 10.646748 3.955192 10.288183 4.836373 10.303929 4.796717 12.217985 2.158299 13.285048 1.105422 14.168992 2.190116 11.680754 4.532515 9.493974 6.979748 9.512703 6.941691 10.792394 4.641016 11.525301 12.758285 3.092973 2.521184 13.967559 12.873035 0.000000 8.568821 13.620791 4.862351 12.395457 2.629349 9.095485 9.082969 11.584292 4.664917 9.482508 6.698186 9.959899 6.175763 9.988214 6.155683 11.347519 3.951036 10.897312 4.821275 10.922687 4.797184 13.119671 2.157678 14.289770 1.105402 15.222389 2.189813 12.429571 4.498200 9.813847 6.951122 9.850589 6.933340 11.466078 4.642827 12.490520 13.555883 2.521222 3.092838 14.909346 13.966841 1.775995 0.000000 10.467878 6.983703 15.261552 4.607278 13.707975 11.225875 10.807931 6.949846 13.272249 8.603948 11.189186 8.289571 11.753304 7.802471 11.449088 5.881948 12.772083 6.977132 12.539299 6.392194 12.253986 3.496983 14.226648 2.190191 15.340898 1.103676 16.090567 6.780050 14.094846 9.158922 11.769462 8.387922 11.217943 5.878364 12.620334 3.823067 3.818824 14.696239 13.449210 2.527869 2.531272 14.981798 16.090309 0.000000 9.541828 7.408230 14.382248 4.164218 12.444943 10.506572 9.768944 6.756154 12.294512 7.741037 10.106683 7.657954 10.767271 6.780634 10.192934 5.212858 11.542410 6.481255 11.471048 5.417350 10.932842 2.816278 12.839023 2.205340 13.967634 1.106223 14.623423 6.860632 13.156064 8.625597 10.931278 7.234405 9.904800 4.742640 11.197672 2.638280 3.191232 13.279463 12.006280 3.117218 2.556315 13.655239 14.767039 1.783750 0.000000 9.522592 7.382255 15.119822 4.159072 13.225902 10.371838 9.643135 6.734751 12.893759 7.733780 10.402013 7.642964 11.138198 6.774396 10.596688 5.205521 12.191997 6.466543 12.019385 5.412385 11.518017 2.811311 13.702135 2.204623 14.929332 1.106128 15.650006 6.836799 13.824704 8.598848 11.206818 7.220523 10.228402 4.738255 11.849389 3.187573 2.630258 14.049087 12.938833 2.558051 3.116962 14.694335 15.662831 1.783700 1.788911 0.000000 10.467904 15.250585 6.982332 13.706700 4.607264 11.225404 10.808508 13.265635 6.949791 11.189064 8.603935 11.749697 8.289531 11.452388 7.802492 12.771457 5.881949 12.535571 6.977093 12.256837 6.392222 14.227933 3.496994 15.340148 2.190204 16.091905 1.103677 14.086414 6.779914 11.763520 9.158952 11.224108 8.387860 12.625515 5.878402 13.451480 14.699828 3.818794 3.823124 16.088818 14.978646 2.531265 2.527897 16.934604 15.485850 16.564709 0.000000 9.522277 15.109147 7.381142 13.222465 4.159055 10.371764 9.643156 12.886718 6.734683 10.400774 7.733460 11.134022 7.642717 10.597938 6.774088 12.189421 5.205393 12.014662 6.466385 11.518390 5.412176 13.700457 2.811326 14.925735 2.204619 15.647822 1.106124 13.816122 6.836736 11.201142 8.598671 10.232269 7.220070 11.851459 4.738064 12.937317 14.049910 2.630220 3.187665 15.659200 14.688280 3.116960 2.558005 16.561312 15.062233 16.011696 1.783699 0.000000 9.542350 14.369144 7.406873 12.441970 4.164198 10.506517 9.770762 12.286168 6.756162 10.106254 7.741364 10.762773 7.658163 10.196136 6.781007 11.540494 5.213003 11.465954 6.481371 10.935044 5.417629 12.838730 2.816256 13.964864 2.205339 14.622839 1.106224 13.145630 6.860484 10.924513 8.625853 9.911570 7.234750 11.202381 4.742915 12.006692 13.282187 3.191149 2.638325 14.763813 13.649413 2.556347 3.117210 15.483669 13.971158 15.064308 1.783753 1.788912 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1617975 0.0512376 0.0480251</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= 303 304 307 307 307 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 25651 NPrTT= 127926 LenC2= 17875 LenP2D= 52003.</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= 354 RedAO= T EigKep= 4.64D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 299 301 302 302 302 MxSgAt= 49 MxSgA2= 49.</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">-2375.99110539955</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.96947587922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021629520329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.51005957656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540583697337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.50374404167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006315534892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.66054819865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156804156984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69221062593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031662427280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69685814965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004647523721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69735653625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000498386599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69743942642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082890168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69744594276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006516344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69715460559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000291337175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69716337416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008768575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69716139327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001980887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69716372656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002333286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69716380943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69716381014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69716381040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.69716381040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-2376.69716381</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.370399104370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.167353920358e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.886851523181e+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">IVT=      398844 IEndB=      398844 NGot=   939524096 MDV=   939267563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939267563 LenY=   939141806</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">Fock matrices will be formed incrementally for  20 cycles.</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">8.67093248e-03 -2.43186439e+00 2.92120719e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 16 16 8 8 8 8 7 7 6 6 6 6 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">0.000182892 -0.102274311 0.002973863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031328421 -0.025458402 -0.029821449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031325924 -0.025515032 -0.029775358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006969467 -0.005431996 -0.002436488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006953885 -0.005453195 -0.002424984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000316766 0.098481286 -0.159670261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004956 0.082309125 0.159755124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022415162 0.020745606 0.038234086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022456841 0.020754437 0.038206220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044238320 -0.033709727 -0.000163722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044120096 -0.033864472 -0.000105647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004263525 0.001647931 -0.009905313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004243779 0.001679853 -0.009924758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166765 0.005509823 0.015822481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007182912 0.005502974 0.015804466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007145390 0.003681514 -0.013190299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007095886 0.003730687 -0.013212512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002796444 0.001083224 -0.010900693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002749650 0.001111111 -0.010900632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002211186 -0.000576993 0.001158061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002199696 -0.000586506 0.001167442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875737 -0.003152529 -0.017072466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001912959 -0.003127829 -0.017066708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002516655 -0.001872955 -0.001264037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002517688 -0.001883177 -0.001259044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008163445 -0.005872009 0.000759035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008136452 -0.005904607 0.000769162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006694719 0.004528207 0.001456348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006681502 0.004550650 0.001445342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001716257 -0.000604957 0.002171336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710748 -0.000611969 0.002188578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000688067 0.000686731 -0.002751975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678640 0.000697907 -0.002742838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002022338 -0.001182739 0.003364993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002007593 -0.001195361 0.003369350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000661790 -0.002568825 0.004925434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003053769 0.000556188 0.004369617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003043529 0.000537368 0.004381055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000639143 -0.002580102 0.004918143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002441793 0.001048008 0.004050823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001378855 0.002397610 0.003797761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001382098 0.002397304 0.003796068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450542 0.001048862 0.004046502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939616 -0.002356429 -0.001346807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003763536 -0.003197398 0.004052447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002282968 0.004930924 0.003120382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002934388 -0.002364558 -0.001342247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002293591 0.004917987 0.003138062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003786957 -0.003189241 0.004036056</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.159755124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025718197</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78322042871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326591695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045488239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78325836842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007548535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326662361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008255191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326680670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326688568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326689805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326689843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326689848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78326689854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-2376.78326690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.367994878309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.146902810933e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.786227428956e+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">IVT=      398844 IEndB=      398844 NGot=   939524096 MDV=   939267563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939267563 LenY=   939141806</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">Fock matrices will be formed incrementally for  20 cycles.</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="354">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                     <array dataType="xsd:string" dictRef="x:label" size="354">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="354">-88.296469 -88.089672 -88.089665 -18.822978 -18.822971 -18.762238 -18.762054 -14.057331 -14.057317 -10.009342 -10.009331 -10.004568 -10.004563 -9.996859 -9.996848 -9.977560 -9.977555 -9.964173 -9.964157 -9.947894 -9.947866 -9.947044 -9.947026 -9.943390 -9.943386 -9.916039 -9.916032 -9.905126 -9.905120 -7.888329 -7.691295 -7.691287 -5.908172 -5.906224 -5.905488 -5.715006 -5.714999 -5.704745 -5.704737 -5.704619 -5.704612 -1.003124 -1.003119 -0.967479 -0.908012 -0.907972 -0.876906 -0.819868 -0.818923 -0.756914 -0.753137 -0.741884 -0.741387 -0.722492 -0.713082 -0.709755 -0.705282 -0.663045 -0.650086 -0.636497 -0.629866 -0.625344 -0.583802 -0.580320 -0.555846 -0.549166 -0.545165 -0.518732 -0.501502 -0.497787 -0.475771 -0.471107 -0.468341 -0.459139 -0.459049 -0.449758 -0.427941 -0.426384 -0.415300 -0.413883 -0.407198 -0.406548 -0.398187 -0.396210 -0.396185 -0.392490 -0.391674 -0.386914 -0.386892 -0.373149 -0.368792 -0.358539 -0.356726 -0.354001 -0.353031 -0.339716 -0.339544 -0.332181 -0.331957 -0.323501 -0.318865 -0.307684 -0.307347 -0.306755 -0.304793 -0.278220 -0.277269 -0.252338 -0.245217 -0.244271 -0.240712 -0.239023 -0.232940 -0.230254 -0.228627 -0.211578 -0.208044 -0.094375 -0.087544 -0.085329 -0.068240 -0.065099 -0.044596 -0.044433 -0.022032 -0.014479 0.004925 0.007204 0.012098 0.018552 0.019713 0.041699 0.041816 0.063770 0.065888 0.077921 0.078432 0.081898 0.089926 0.095484 0.101016 0.102767 0.111245 0.115495 0.126965 0.128208 0.135220 0.135229 0.135602 0.144895 0.153373 0.159156 0.159163 0.159673 0.163630 0.166714 0.169429 0.171544 0.176835 0.181504 0.190015 0.201558 0.202099 0.202455 0.205272 0.206872 0.219989 0.221594 0.226851 0.229192 0.243359 0.250473 0.253926 0.254037 0.258125 0.259468 0.262000 0.267097 0.269656 0.272359 0.276922 0.277774 0.281748 0.285740 0.290974 0.292322 0.297228 0.300479 0.306672 0.308768 0.315418 0.319948 0.324017 0.324513 0.324751 0.344335 0.347859 0.349369 0.351410 0.357741 0.361099 0.367609 0.367823 0.370385 0.377263 0.382245 0.383233 0.395385 0.399049 0.399900 0.407639 0.421164 0.421316 0.431292 0.433241 0.439862 0.441455 0.459096 0.460200 0.466512 0.466629 0.475393 0.486863 0.496866 0.516832 0.533789 0.546151 0.559304 0.560237 0.565950 0.566264 0.566905 0.573122 0.575839 0.581086 0.582796 0.603818 0.605046 0.610403 0.613236 0.638194 0.643819 0.657892 0.671907 0.673485 0.683747 0.686873 0.700027 0.713748 0.720914 0.759830 0.766999 0.786274 0.789687 0.798404 0.802901 0.817102 0.821515 0.822676 0.822873 0.838017 0.839030 0.845492 0.853572 0.867194 0.874283 0.878993 0.916874 0.920797 0.929781 0.940167 0.943784 0.949846 0.965287 0.966733 0.978708 0.982178 1.010808 1.016735 1.021896 1.023606 1.041944 1.066055 1.066556 1.069892 1.077768 1.082121 1.087371 1.089509 1.094636 1.094779 1.105249 1.107407 1.147066 1.151150 1.156721 1.170619 1.182859 1.188629 1.244829 1.247347 1.302334 1.316290 1.339442 1.350165 1.359194 1.366824 1.412675 1.445511 1.452325 1.521179 1.781783 1.783458 5.063687 5.097714 5.097738 5.099692 5.099743 5.114793 5.175153 5.176581 5.180347 7.391745 7.430081 7.502072 22.245542 22.270150 22.390012 22.390862 22.473545 22.473746 22.501688 22.527195 22.555936 22.567515 22.575481 22.582285 22.613233 22.626023 22.636216 22.637640 22.676228 22.693102 22.736805 22.760349 31.473700 31.473756 41.444197 41.447804 41.539019 41.540673 191.629801 191.673320 191.767015</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="354">121.098017 121.095978 121.095978 29.115649 29.115650 29.119049 29.119032 22.042250 22.042251 15.954145 15.954148 15.955456 15.955630 15.955741 15.955896 15.958918 15.958918 15.952211 15.953685 15.953331 15.953354 15.954440 15.954465 15.954105 15.954492 15.957578 15.957578 15.957794 15.957794 18.406392 18.391738 18.391737 17.468315 17.474695 17.476092 17.449415 17.449415 17.467607 17.467607 17.467753 17.467753 2.517765 2.517765 2.569863 2.159509 2.160636 2.830247 1.667057 1.621025 1.860441 1.791463 1.686163 1.627859 1.806921 1.878094 2.166847 1.961606 1.918273 1.606491 1.976861 1.749905 1.909997 1.545274 1.488039 1.504149 1.370433 1.468454 1.926507 1.620868 1.671101 1.458411 1.428539 1.670668 1.024561 1.025963 1.901713 1.266828 1.247525 1.180381 1.176987 1.436870 1.558882 2.142277 2.219520 2.249066 1.414674 1.650913 1.196303 1.196916 1.452475 1.744045 1.239670 1.278712 1.454656 1.404324 1.420045 1.421173 1.453174 1.448305 1.372269 1.316589 1.702390 1.921117 1.372534 1.259135 1.320157 1.331065 2.166123 1.667755 1.863808 2.212129 2.326713 1.947248 1.910751 1.970677 1.812594 1.849141 1.667961 1.655175 2.105541 2.810994 1.753717 2.028691 2.024881 2.221398 2.208189 2.652992 2.606658 2.427520 2.170946 2.195014 2.513097 2.516331 1.200831 1.141107 1.333796 1.352419 1.895471 1.943515 1.334935 1.142901 1.087423 1.433436 1.381811 1.594432 1.693128 1.316090 1.317424 1.334184 1.469526 1.280610 0.907374 0.907098 1.313627 1.131276 1.532591 1.410143 1.638861 1.597650 1.907406 1.676064 1.403644 1.481992 1.430846 1.450317 1.615836 1.891058 1.518744 1.293865 1.194571 1.354464 1.726297 1.326436 1.425479 1.219983 1.183363 1.461303 1.473944 1.192971 1.240126 1.559456 1.576173 1.575645 1.446851 1.636474 1.609780 1.358122 1.855027 1.485607 1.547437 1.639390 1.671276 1.652645 1.570352 1.494354 1.730711 1.827110 1.862888 1.548209 1.824998 2.018137 2.018862 2.194556 2.307528 2.390282 1.929985 1.550085 2.259292 1.741395 1.733038 1.800886 1.592999 1.832930 2.146455 2.385778 2.442370 2.290989 2.570584 2.508559 2.040707 2.149517 1.685131 2.397366 1.662749 1.946603 1.868958 2.257054 2.549587 2.583703 2.668678 2.592405 3.003407 2.580826 2.584135 3.219493 3.164578 2.426186 2.340277 2.264791 2.320549 2.130732 2.090841 2.214593 2.746797 2.098472 2.589503 2.574690 2.559063 2.479735 2.590716 2.286572 2.581393 2.595615 2.394882 2.728393 2.910047 3.211922 2.768370 2.757966 3.434778 3.116470 3.497119 2.943956 3.042911 2.959787 2.783201 2.722279 2.913247 2.853737 3.042936 2.892986 2.984550 3.051104 2.910287 2.930931 2.957064 2.951861 3.059660 2.984001 2.493366 2.559187 3.093228 2.799241 2.619825 2.715356 2.920493 2.652870 2.643191 2.874337 2.661261 2.658443 3.001753 3.088864 2.925677 2.744061 2.862586 2.867939 2.861009 2.875705 2.789918 2.759324 2.868401 2.903357 2.875203 2.738167 3.545779 3.553681 3.343499 3.172486 4.723511 4.739310 5.400419 5.399215 13.873502 13.846851 13.846915 13.846805 13.846784 13.811844 13.917782 13.934062 13.894840 29.735395 29.750610 29.830793 57.410987 57.407617 57.400657 57.400643 57.407214 57.406973 57.409885 57.408956 57.407238 57.404208 57.398654 57.403715 57.397093 57.392522 57.377360 57.379548 57.396412 57.398745 57.384285 57.384773 80.068100 80.068141 105.854570 105.852940 105.841475 105.841432 495.228467 495.221479 495.492322</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.367994878309D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11006.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T01:28:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O N N C C C C 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="49">1.040559 0.181859 0.181853 -0.243285 -0.243278 -0.552244 -0.573220 0.226190 0.226195 -0.155284 -0.155296 -0.360416 -0.360819 -0.235551 -0.235190 0.265118 0.265095 0.253648 0.253658 -0.307984 -0.307976 -0.274272 -0.274273 -0.379959 -0.379964 -0.692666 -0.692662 -0.613501 -0.613489 0.291720 0.291854 0.273756 0.273648 0.262861 0.262856 0.216715 0.219727 0.219726 0.216717 0.226679 0.224973 0.224975 0.226682 0.234659 0.212988 0.214488 0.234659 0.214487 0.212986</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.09438 -0.08754 -0.08533 -0.06824 -0.06510 -0.04460 -0.04443 -0.02203 -0.01448 0.00492 0.00720 0.01210 0.01855 0.01971 0.04170 0.04182 0.06377 0.06589 0.07792 0.07843 0.08190 0.08993 0.09548 0.10102 0.10277 0.11125 0.11550 0.12697 0.12821 0.13522 0.13523 0.13560 0.14489 0.15337 0.15916 0.15916 0.15967 0.16363 0.16671 0.16943 0.17154 0.17684 0.18150 0.19001 0.20156 0.20210 0.20245 0.20527 0.20687 0.21999 0.22159 0.22685 0.22919 0.24336 0.25047 0.25393 0.25404 0.25813 0.25947 0.26200 0.26710 0.26966 0.27236 0.27692 0.27777 0.28175 0.28574 0.29097 0.29232 0.29723 0.30048 0.30667 0.30877 0.31542 0.31995 0.32402 0.32451 0.32475 0.34434 0.34786 0.34937 0.35141 0.35774 0.36110 0.36761 0.36782 0.37038 0.37726 0.38225 0.38323 0.39538 0.39905 0.39990 0.40764 0.42116 0.42132 0.43129 0.43324 0.43986 0.44145 0.45910 0.46020 0.46651 0.46663 0.47539 0.48686 0.49687 0.51683 0.53379 0.54615 0.55930 0.56024 0.56595 0.56626 0.56690 0.57312 0.57584 0.58109 0.58280 0.60382 0.60505 0.61040 0.61324 0.63819 0.64382 0.65789 0.67191 0.67348 0.68375 0.68687 0.70003 0.71375 0.72091 0.75983 0.76700 0.78627 0.78969 0.79840 0.80290 0.81710 0.82152 0.82268 0.82287 0.83802 0.83903 0.84549 0.85357 0.86719 0.87428 0.87899 0.91687 0.92080 0.92978 0.94017 0.94378 0.94985 0.96529 0.96673 0.97871 0.98218 1.01081 1.01673 1.02190 1.02361 1.04194 1.06605 1.06656 1.06989 1.07777 1.08212 1.08737 1.08951 1.09464 1.09478 1.10525 1.10741 1.14707 1.15115 1.15672 1.17062 1.18286 1.18863 1.24483 1.24735 1.30233 1.31629 1.33944 1.35017 1.35919 1.36682 1.41268 1.44551 1.45232 1.52118 1.78178 1.78346 5.06369 5.09771 5.09774 5.09969 5.09974 5.11479 5.17515 5.17658 5.18035 7.39175 7.43008 7.50207 22.24554 22.27015 22.39001 22.39086 22.47354 22.47375 22.50169 22.52720 22.55594 22.56752 22.57548 22.58228 22.61323 22.62602 22.63622 22.63764 22.67623 22.69310 22.73681 22.76035 31.47370 31.47376 41.44420 41.44780 41.53902 41.54067 191.62980 191.67332 191.76701</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="354">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dictRef="x:d"
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                  </module>
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               </property>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">22.5036388,-16.6827539,-5.8208849,0.0911719,0.0107109,-11.2317076</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H20N2O4S3)]</scalar>
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                         units="nonsi:debye">0.0102689 -2.5280617 3.202985</array>
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                        x3="-0.00509261"
                        y3="3.29168699"
                        z3="-1.02432501"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.00204973"
                        y3="3.2033066"
                        z3="1.86480292"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.77078908"
                        y3="-0.19501196"
                        z3="-2.10501504"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.77381221"
                        y3="-0.20187628"
                        z3="-2.09899931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51074189"
                        y3="1.34343577"
                        z3="0.36525098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.51079967"
                        y3="1.33780991"
                        z3="0.36775762"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04697418"
                        y3="0.99488908"
                        z3="-0.88108319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.05002594"
                        y3="0.99072853"
                        z3="-0.87768409"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.07667906"
                        y3="0.95911577"
                        z3="1.58883246"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.07106617"
                        y3="0.94800805"
                        z3="1.59221751"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.79743159"
                        y3="-0.25211211"
                        z3="0.32904792"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7917946"
                        y3="-0.26590176"
                        z3="0.33497883"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.20359946"
                        y3="0.18065568"
                        z3="-0.90970409"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.20381828"
                        y3="0.17243956"
                        z3="-0.90459798"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.23240015"
                        y3="0.1483047"
                        z3="1.56403007"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.22387538"
                        y3="0.13302019"
                        z3="1.56913025"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.62216845"
                        y3="-1.51681519"
                        z3="1.40918913"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.60847016"
                        y3="-1.53984401"
                        z3="1.41786923"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.813832"
                        y3="-2.35649632"
                        z3="0.94628903"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.79937242"
                        y3="-2.38154236"
                        z3="0.95667196"/>
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                        id="a26"
                        x3="7.61911274"
                        y3="-2.89837317"
                        z3="2.14793755"/>
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                        id="a27"
                        x3="-7.5987902"
                        y3="-2.92938574"
                        z3="2.15953729"/>
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                        id="a28"
                        x3="4.50280894"
                        y3="-0.70024393"
                        z3="-2.92832561"/>
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                        id="a29"
                        x3="-4.50701054"
                        y3="-0.70730074"
                        z3="-2.92114827"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.60728822"
                        y3="1.36507155"
                        z3="-1.81222067"/>
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                        id="a31"
                        x3="-1.61476971"
                        y3="1.36514399"
                        z3="-1.80921911"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.64401663"
                        y3="1.31104663"
                        z3="2.53072519"/>
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                        id="a33"
                        x3="-1.63650847"
                        y3="1.29884279"
                        z3="2.53364018"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.69071715"
                        y3="-0.16010442"
                        z3="2.50702291"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.67776853"
                        y3="-0.17974756"
                        z3="2.51283068"/>
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                        id="a36"
                        x3="4.91875712"
                        y3="-2.1188707"
                        z3="2.02041702"/>
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                        id="a37"
                        x3="5.95446016"
                        y3="-0.6380351"
                        z3="1.9989622"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.9412006"
                        y3="-0.66385591"
                        z3="2.01153265"/>
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                        id="a39"
                        x3="-4.90109344"
                        y3="-2.14170465"
                        z3="2.02469408"/>
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                        id="a40"
                        x3="7.45984091"
                        y3="-1.73484056"
                        z3="0.29965833"/>
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                        id="a41"
                        x3="6.44380367"
                        y3="-3.19129538"
                        z3="0.32327002"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.42921028"
                        y3="-3.21336725"
                        z3="0.32977062"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.44947759"
                        y3="-1.75975985"
                        z3="0.31428344"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.47769432"
                        y3="-3.49750971"
                        z3="1.798689"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.99781583"
                        y3="-3.54740121"
                        z3="2.79329144"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.0159166"
                        y3="-2.07659704"
                        z3="2.77303765"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.45687366"
                        y3="-3.52996559"
                        z3="1.81154374"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.99573588"
                        y3="-2.11065417"
                        z3="2.78852318"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.97330555"
                        y3="-3.57854236"
                        z3="2.80070468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.41999999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H20N2O4S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.00213"
                        y3="2.47757"
                        z3="0.3960"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.42877"
                        y3="-1.33773"
                        z3="-4.10144"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-5.43568"
                        y3="-1.34505"
                        z3="-4.09197"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.92476"
                        y3="-1.04582"
                        z3="0.18844"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.91685"
                        y3="-1.06312"
                        z3="0.19606"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.00509"
                        y3="3.29169"
                        z3="-1.02432"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.00205"
                        y3="3.20331"
                        z3="1.8648"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.77079"
                        y3="-0.19501"
                        z3="-2.10501"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.77381"
                        y3="-0.20188"
                        z3="-2.0990"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51074"
                        y3="1.34344"
                        z3="0.36525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5108"
                        y3="1.33781"
                        z3="0.36776"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04697"
                        y3="0.99489"
                        z3="-0.88108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.05003"
                        y3="0.99073"
                        z3="-0.87768"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.07668"
                        y3="0.95912"
                        z3="1.58883"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.07107"
                        y3="0.94801"
                        z3="1.59222"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.79743"
                        y3="-0.25211"
                        z3="0.32905"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7918"
                        y3="-0.2659"
                        z3="0.33498"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2036"
                        y3="0.18066"
                        z3="-0.9097"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.20382"
                        y3="0.17244"
                        z3="-0.9046"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2324"
                        y3="0.14831"
                        z3="1.56403"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.22388"
                        y3="0.13302"
                        z3="1.56913"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.62217"
                        y3="-1.51682"
                        z3="1.40919"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.60847"
                        y3="-1.53984"
                        z3="1.41787"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.81383"
                        y3="-2.3565"
                        z3="0.94629"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.79937"
                        y3="-2.38154"
                        z3="0.95667"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.61911"
                        y3="-2.89837"
                        z3="2.14794"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.59879"
                        y3="-2.92939"
                        z3="2.15954"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.50281"
                        y3="-0.70024"
                        z3="-2.92833"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.50701"
                        y3="-0.7073"
                        z3="-2.92115"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.60729"
                        y3="1.36507"
                        z3="-1.81222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.61477"
                        y3="1.36514"
                        z3="-1.80922"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.64402"
                        y3="1.31105"
                        z3="2.53073"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.63651"
                        y3="1.29884"
                        z3="2.53364"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.69072"
                        y3="-0.1601"
                        z3="2.50702"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.67777"
                        y3="-0.17975"
                        z3="2.51283"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.91876"
                        y3="-2.11887"
                        z3="2.02042"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.95446"
                        y3="-0.63804"
                        z3="1.99896"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.9412"
                        y3="-0.66386"
                        z3="2.01153"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.90109"
                        y3="-2.1417"
                        z3="2.02469"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.45984"
                        y3="-1.73484"
                        z3="0.29966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.4438"
                        y3="-3.1913"
                        z3="0.32327"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.42921"
                        y3="-3.21337"
                        z3="0.32977"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.44948"
                        y3="-1.75976"
                        z3="0.31428"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.47769"
                        y3="-3.49751"
                        z3="1.79869"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.99782"
                        y3="-3.5474"
                        z3="2.79329"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.01592"
                        y3="-2.0766"
                        z3="2.77304"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.45687"
                        y3="-3.52997"
                        z3="1.81154"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.99574"
                        y3="-2.11065"
                        z3="2.78852"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.97331"
                        y3="-3.57854"
                        z3="2.80071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <formula concise="C20H20N2O4S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.41999999999973</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/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/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-25438.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=000286191-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">000286191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 32 16 16 16 16 14 14 12 12 12 12 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="49">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="49">0 0 0 0 0 0 0 2 2 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000455 0.000078 0.078803 0.024550</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">-1.298734e-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">2938.0225729654</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">812</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.002126"
                                 y3="2.477571"
                                 z3="0.396003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.428769"
                                 y3="-1.337729"
                                 z3="-4.101439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.435681"
                                 y3="-1.345052"
                                 z3="-4.091973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.924762"
                                 y3="-1.045819"
                                 z3="0.188441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.916852"
                                 y3="-1.063119"
                                 z3="0.196057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.005093"
                                 y3="3.291687"
                                 z3="-1.024325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.00205"
                                 y3="3.203307"
                                 z3="1.864803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.770789"
                                 y3="-0.195012"
                                 z3="-2.105015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.773812"
                                 y3="-0.201876"
                                 z3="-2.098999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.510742"
                                 y3="1.343436"
                                 z3="0.365251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5108"
                                 y3="1.33781"
                                 z3="0.367758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.046974"
                                 y3="0.994889"
                                 z3="-0.881083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.050026"
                                 y3="0.990729"
                                 z3="-0.877684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.076679"
                                 y3="0.959116"
                                 z3="1.588832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.071066"
                                 y3="0.948008"
                                 z3="1.592218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.797432"
                                 y3="-0.252112"
                                 z3="0.329048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.791795"
                                 y3="-0.265902"
                                 z3="0.334979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.203599"
                                 y3="0.180656"
                                 z3="-0.909704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.203818"
                                 y3="0.17244"
                                 z3="-0.904598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.2324"
                                 y3="0.148305"
                                 z3="1.56403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.223875"
                                 y3="0.13302"
                                 z3="1.56913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.622168"
                                 y3="-1.516815"
                                 z3="1.409189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.60847"
                                 y3="-1.539844"
                                 z3="1.417869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.813832"
                                 y3="-2.356496"
                                 z3="0.946289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.799372"
                                 y3="-2.381542"
                                 z3="0.956672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.619113"
                                 y3="-2.898373"
                                 z3="2.147938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.59879"
                                 y3="-2.929386"
                                 z3="2.159537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.502809"
                                 y3="-0.700244"
                                 z3="-2.928326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.507011"
                                 y3="-0.707301"
                                 z3="-2.921148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.607288"
                                 y3="1.365072"
                                 z3="-1.812221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.61477"
                                 y3="1.365144"
                                 z3="-1.809219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.644017"
                                 y3="1.311047"
                                 z3="2.530725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.636508"
                                 y3="1.298843"
                                 z3="2.53364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.690717"
                                 y3="-0.160104"
                                 z3="2.507023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.677769"
                                 y3="-0.179748"
                                 z3="2.512831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.918757"
                                 y3="-2.118871"
                                 z3="2.020417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.95446"
                                 y3="-0.638035"
                                 z3="1.998962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.941201"
                                 y3="-0.663856"
                                 z3="2.011533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.901093"
                                 y3="-2.141705"
                                 z3="2.024694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.459841"
                                 y3="-1.734841"
                                 z3="0.299658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.443804"
                                 y3="-3.191295"
                                 z3="0.32327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.42921"
                                 y3="-3.213367"
                                 z3="0.329771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.449478"
                                 y3="-1.75976"
                                 z3="0.314283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.477694"
                                 y3="-3.49751"
                                 z3="1.798689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.997816"
                                 y3="-3.547401"
                                 z3="2.793291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.015917"
                                 y3="-2.076597"
                                 z3="2.773038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.456874"
                                 y3="-3.529966"
                                 z3="1.811544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.995736"
                                 y3="-2.110654"
                                 z3="2.788523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.973306"
                                 y3="-3.578542"
                                 z3="2.800705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O4S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.41999999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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14.049088 12.938833 2.558051 3.116962 14.694335 15.662832 1.783701 1.788911 0.000000 10.467904 15.250585 6.982333 13.706700 4.607265 11.225404 10.808508 13.265636 6.949791 11.189065 8.603935 11.749697 8.289531 11.452388 7.802493 12.771458 5.881949 12.535571 6.977094 12.256838 6.392223 14.227933 3.496995 15.340149 2.190205 16.091906 1.103677 14.086415 6.779914 11.763521 9.158953 11.224109 8.387861 12.625515 5.878402 13.451480 14.699828 3.818795 3.823124 16.088819 14.978647 2.531266 2.527898 16.934604 15.485851 16.564709 0.000000 9.522277 15.109147 7.381142 13.222465 4.159055 10.371763 9.643156 12.886718 6.734682 10.400774 7.733460 11.134021 7.642717 10.597938 6.774088 12.189422 5.205392 12.014661 6.466385 11.518390 5.412176 13.700457 2.811326 14.925735 2.204619 15.647823 1.106125 13.816123 6.836735 11.201142 8.598670 10.232269 7.220070 11.851459 4.738063 12.937317 14.049910 2.630219 3.187666 15.659200 14.688280 3.116960 2.558005 16.561311 15.062233 16.011697 1.783699 0.000000 9.542350 14.369144 7.406874 12.441971 4.164198 10.506517 9.770762 12.286169 6.756163 10.106254 7.741364 10.762773 7.658164 10.196137 6.781007 11.540495 5.213003 11.465954 6.481371 10.935044 5.417629 12.838730 2.816257 13.964864 2.205339 14.622839 1.106223 13.145631 6.860484 10.924514 8.625853 9.911570 7.234751 11.202382 4.742914 12.006692 13.282188 3.191148 2.638325 14.763814 13.649413 2.556347 3.117211 15.483669 13.971159 15.064309 1.783753 1.788912 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H20N2O4S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.000255"
                                 y3="-1.138426"
                                 z3="2.534761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.427648"
                                 y3="3.936532"
                                 z3="-0.476273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-5.436804"
                                 y3="3.931472"
                                 z3="-0.467307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.921733"
                                 y3="-0.340988"
                                 z3="-0.911212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.919899"
                                 y3="-0.342828"
                                 z3="-0.913443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.000654"
                                 y3="0.124255"
                                 z3="3.576759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.000658"
                                 y3="-2.708583"
                                 z3="3.002385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.770359"
                                 y3="1.776448"
                                 z3="0.316089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.774246"
                                 y3="1.773784"
                                 z3="0.320655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.511362"
                                 y3="-0.917264"
                                 z3="1.419583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.510186"
                                 y3="-0.917942"
                                 z3="1.41856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.047735"
                                 y3="0.369851"
                                 z3="1.285347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.049268"
                                 y3="0.368347"
                                 z3="1.287378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.076022"
                                 y3="-2.05866"
                                 z3="0.833484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.071737"
                                 y3="-2.058965"
                                 z3="0.828752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.79557"
                                 y3="-0.613126"
                                 z3="-0.150744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.793671"
                                 y3="-0.614526"
                                 z3="-0.152917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.203099"
                                 y3="0.53506"
                                 z3="0.485713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.204325"
                                 y3="0.533203"
                                 z3="0.487239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.230485"
                                 y3="-1.897791"
                                 z3="0.03658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.225808"
                                 y3="-1.898436"
                                 z3="0.03122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.617728"
                                 y3="-1.465011"
                                 z3="-1.582483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.612936"
                                 y3="-1.466545"
                                 z3="-1.588267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.80833"
                                 y3="-0.867461"
                                 z3="-2.334017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.8049"
                                 y3="-0.869667"
                                 z3="-2.338177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.612099"
                                 y3="-1.960733"
                                 z3="-3.072108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.605838"
                                 y3="-1.962684"
                                 z3="-3.079729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.502041"
                                 y3="2.672969"
                                 z3="-0.044252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.507782"
                                 y3="2.669601"
                                 z3="-0.037673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.609142"
                                 y3="1.225341"
                                 z3="1.807984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.612913"
                                 y3="1.223271"
                                 z3="1.812822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.643392"
                                 y3="-3.046294"
                                 z3="1.022231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.637149"
                                 y3="-3.046192"
                                 z3="1.015079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.687798"
                                 y3="-2.775391"
                                 z3="-0.427197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.680711"
                                 y3="-2.775744"
                                 z3="-0.435481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.913038"
                                 y3="-1.965749"
                                 z3="-2.277847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.95107"
                                 y3="-2.194636"
                                 z3="-0.816302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.944622"
                                 y3="-2.199349"
                                 z3="-0.824405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.906837"
                                 y3="-1.96337"
                                 z3="-2.285005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.455668"
                                 y3="-0.335116"
                                 z3="-1.613269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.437339"
                                 y3="-0.112472"
                                 z3="-3.051178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.435695"
                                 y3="-0.111561"
                                 z3="-3.052964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.453677"
                                 y3="-0.341163"
                                 z3="-1.615898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.469933"
                                 y3="-1.515682"
                                 z3="-3.605166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.989431"
                                 y3="-2.487209"
                                 z3="-3.819661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.009845"
                                 y3="-2.715584"
                                 z3="-2.368178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.464669"
                                 y3="-1.518147"
                                 z3="-3.611611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.001848"
                                 y3="-2.72063"
                                 z3="-2.378155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.981725"
                                 y3="-2.485361"
                                 z3="-3.828742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O4S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.41999999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1617975 0.0512376 0.0480251</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= 25651 NPrTT= 127926 LenC2= 17875 LenP2D= 52003.</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= 354 RedAO= T EigKep= 4.64D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 298 299 300 302 302 MxSgAt= 49 MxSgA2= 49.</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">-2376.05218056266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.61875038573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.433430176928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.37075497694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.752004591213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.96350439618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.407250580764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.73848686902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.774982472836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.71664218762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021844681401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.74458489638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027942708767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78266873333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038083836947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78305464866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000385915332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78320428703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149638371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78327210635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067819312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78333841697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066310628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334455713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006140155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78333659316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007963972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334743359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010840438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334785221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334790499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334790751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334790770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334790769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2376.78334790773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-2376.78334791</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">2.367993861855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.146902573629e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.786225953558e+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">IVT=      399424 IEndB=      399424 NGot=   939524096 MDV=   939266983</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939266983 LenY=   939141226</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">Fock matrices will be formed incrementally for  20 cycles.</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523248 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 560000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 1.31D+03 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 5.50D+02 5.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 3.78D+00 2.66D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 5.83D-03 9.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 3.10D-06 2.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 5.38D-10 3.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 1.82D-13 4.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 2.77D-14 1.00D-09 XBig12= 8.60D-16 2.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.21D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 728 with 150 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 352.52 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">433.943 -0.204 395.785 -0.067 -21.906 227.843</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">675.142 -0.622 955.446 -0.181 -86.105 419.643</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">PT7793.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T02:01:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-88.29648 -88.08969 -88.08968 -18.82299 -18.82298 -18.76224 -18.76207 -14.05734 -14.05732 -10.00935 -10.00934 -10.00458 -10.00458 -9.99687 -9.99686 -9.97756 -9.97755 -9.96419 -9.96418 -9.94791 -9.94788 -9.94706 -9.94705 -9.94341 -9.94340 -9.91604 -9.91604 -9.90513 -9.90513 -7.88834 -7.69130 -7.69130 -5.90818 -5.90623 -5.90550 -5.71502 -5.71501 -5.70475 -5.70475 -5.70463 -5.70462 -1.00313 -1.00313 -0.96748 -0.90802 -0.90798 -0.87691 -0.81987 -0.81893 -0.75692 -0.75314 -0.74189 -0.74139 -0.72250 -0.71309 -0.70976 -0.70529 -0.66305 -0.65009 -0.63650 -0.62987 -0.62535 -0.58381 -0.58033 -0.55585 -0.54917 -0.54517 -0.51874 -0.50151 -0.49779 -0.47578 -0.47111 -0.46835 -0.45914 -0.45905 -0.44976 -0.42795 -0.42639 -0.41531 -0.41389 -0.40721 -0.40655 -0.39819 -0.39621 -0.39619 -0.39249 -0.39168 -0.38692 -0.38689 -0.37316 -0.36880 -0.35855 -0.35674 -0.35401 -0.35304 -0.33972 -0.33955 -0.33219 -0.33196 -0.32351 -0.31887 -0.30769 -0.30735 -0.30676 -0.30480 -0.27822 -0.27727 -0.25235 -0.24522 -0.24428 -0.24072 -0.23903 -0.23295 -0.23026 -0.22863 -0.21158 -0.20805</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.09438 -0.08755 -0.08534 -0.06825 -0.06511 -0.04460 -0.04444 -0.02204 -0.01449 0.00493 0.00720 0.01208 0.01853 0.01970 0.04170 0.04181 0.06376 0.06588 0.07791 0.07842 0.08189 0.08992 0.09547 0.10101 0.10276 0.11123 0.11548 0.12694 0.12819 0.13522 0.13523 0.13559 0.14487 0.15335 0.15915 0.15915 0.15966 0.16359 0.16670 0.16941 0.17154 0.17682 0.18148 0.18999 0.20152 0.20209 0.20242 0.20526 0.20678 0.21994 0.22155 0.22676 0.22909 0.24327 0.25045 0.25391 0.25398 0.25809 0.25945 0.26196 0.26706 0.26965 0.27235 0.27688 0.27775 0.28170 0.28572 0.29096 0.29230 0.29720 0.30047 0.30664 0.30875 0.31540 0.31994 0.32400 0.32446 0.32469 0.34432 0.34785 0.34934 0.35131 0.35765 0.36109 0.36759 0.36779 0.37032 0.37725 0.38222 0.38318 0.39537 0.39903 0.39976 0.40758 0.42115 0.42131 0.43126 0.43323 0.43983 0.44142 0.45908 0.46018 0.46651 0.46662 0.47539 0.48685 0.49689 0.51681 0.53377 0.54618 0.55931 0.56023 0.56594 0.56625 0.56690 0.57313 0.57584 0.58108 0.58278 0.60385 0.60504 0.61036 0.61323 0.63821 0.64384 0.65789 0.67190 0.67347 0.68374 0.68690 0.70000 0.71371 0.72091 0.75983 0.76700 0.78627 0.78970 0.79840 0.80290 0.81708 0.82151 0.82266 0.82286 0.83800 0.83902 0.84546 0.85354 0.86719 0.87428 0.87899 0.91688 0.92082 0.92977 0.94016 0.94377 0.94978 0.96529 0.96673 0.97871 0.98216 1.01076 1.01674 1.02189 1.02360 1.04193 1.06607 1.06655 1.06988 1.07774 1.08212 1.08736 1.08952 1.09463 1.09477 1.10522 1.10736 1.14702 1.15115 1.15668 1.17055 1.18285 1.18860 1.24482 1.24733 1.30229 1.31627 1.33945 1.35017 1.35920 1.36683 1.41267 1.44551 1.45231 1.52117 1.78177 1.78344 5.06367 5.09776 5.09779 5.09970 5.09975 5.11482 5.17512 5.17653 5.18034 7.39171 7.43005 7.50205 22.24553 22.27014 22.39001 22.39086 22.47355 22.47375 22.50167 22.52718 22.55592 22.56751 22.57548 22.58228 22.61322 22.62601 22.63622 22.63764 22.67621 22.69309 22.73679 22.76033 31.47369 31.47375 41.44418 41.44780 41.53900 41.54066 191.62979 191.67331 191.76700</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O N N C C C C 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="49">0.866550 0.146218 0.146223 -0.250236 -0.250225 -0.527856 -0.534133 0.289313 0.289330 -0.057784 -0.057787 -0.383636 -0.384011 -0.260401 -0.260003 0.234013 0.234000 0.311577 0.311561 -0.298544 -0.298522 -0.260477 -0.260491 -0.391258 -0.391259 -0.675474 -0.675476 -0.685310 -0.685321 0.305230 0.305392 0.280997 0.280823 0.262627 0.262617 0.210229 0.213465 0.213440 0.210251 0.226699 0.224943 0.224958 0.226693 0.234016 0.210061 0.211453 0.234017 0.211448 0.210061</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S S S O O O O N N C C C C 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="29">0.866550 0.146218 0.146223 -0.250236 -0.250225 -0.527856 -0.534133 0.289313 0.289330 -0.057784 -0.057787 -0.078407 -0.078619 0.020596 0.020820 0.234013 0.234000 0.311577 0.311561 -0.035917 -0.035905 0.163217 0.163200 0.060383 0.060392 -0.019944 -0.019950 -0.685310 -0.685321</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.53836725e-03 -2.73051105e+00 -3.03218685e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.33942991e+02 -2.03625145e-01 3.95784610e+02 -6.74263726e-02 -2.19063834e+01 2.27843343e+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">-4.2112 0.0011 0.0015 0.0016 1.0322 2.0867 7.7463 11.6056 12.8817</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">7.5415 11.5960 12.8624 23.7008 24.5778 32.8477 46.7808 64.4911 65.5671 68.9352 72.3054 75.5556 83.1525 115.1412 117.9348 136.0697 145.7459 154.2375 160.2191 191.6978 193.1513 218.3141 227.6763 233.9659 235.7610 244.6499 244.8134 248.1476 257.8281 307.7147 333.6778 341.2481 362.6520 364.7057 364.7727 405.3335 415.5906 418.0791 418.5215 427.6239 430.1580 431.6330 463.3414 469.3762 478.4650 563.6449 569.0111 590.0099 599.3680 622.4353 634.4105 678.1719 682.9895 742.8412 743.7954 767.5027 767.6350 773.2275 785.7030 795.4721 817.3540 821.7108 896.1737 896.4224 900.7069 900.7857 904.8096 911.7479 920.8580 925.3345 934.0724 944.4250 950.4959 967.9125 969.3772 1051.5285 1052.1029 1058.9193 1065.6618 1128.7577 1134.5026 1136.1473 1137.2974 1143.0075 1143.0230 1214.3247 1216.5693 1232.7205 1232.7272 1252.2664 1256.6303 1262.0961 1264.7447 1291.9665 1292.0175 1312.6701 1312.7696 1369.6303 1371.0547 1386.5094 1387.1498 1396.8571 1396.9918 1409.0588 1413.0942 1465.3944 1467.1533 1475.5236 1475.9845 1481.8241 1482.3454 1482.3986 1482.6015 1491.8522 1492.0845 1569.0881 1571.0399 1591.8233 1594.9340 2160.0117 2165.3706 2958.2419 2958.3236 2980.6309 2980.6605 3009.7733 3009.7820 3020.7137 3020.7619 3057.1208 3057.1247 3085.3049 3085.3506 3089.3139 3089.3349 3155.3543 3156.8584 3163.7111 3165.9770 3176.5678 3177.0534</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">7.0984 5.3697 8.9714 11.2333 10.0156 4.9666 4.5122 3.3922 4.0161 4.0713 4.3505 3.0544 2.7283 3.1960 6.3427 2.9545 7.1415 3.0740 4.1378 7.5713 8.4579 7.3184 3.3398 1.1382 1.4279 4.5403 4.6123 6.7814 8.1147 5.6845 8.9521 6.5035 7.0000 6.5204 6.5638 6.6295 9.4038 9.1123 8.9018 9.4793 7.1617 5.7580 4.1301 3.5068 7.4704 4.9344 4.9365 4.6456 4.7135 8.3167 8.2359 9.4841 9.6257 3.2715 3.3516 1.0910 1.0923 9.3053 6.5817 7.9261 1.4844 1.5183 1.1519 1.1475 1.9116 1.8258 1.5236 1.5148 6.6566 6.7545 10.2577 1.3611 1.3764 6.1510 6.1759 2.7339 2.8203 2.0705 2.0303 1.6329 1.9747 2.1408 1.7747 1.4547 1.4549 3.1000 3.0224 1.2491 1.2491 1.3703 1.3917 3.5801 3.4515 1.1030 1.1031 1.3714 1.3734 2.7212 2.5172 1.9458 2.0359 1.2823 1.2900 4.6523 4.6064 1.5938 1.4433 1.1994 1.2043 1.2694 1.0844 1.0474 1.2855 1.1593 1.1819 7.2848 7.0968 7.4785 7.5566 12.8742 12.8797 1.0552 1.0553 1.0365 1.0365 1.0602 1.0602 1.1068 1.1068 1.1016 1.1016 1.1035 1.1035 1.0988 1.0988 1.0887 1.0885 1.0928 1.0928 1.0953 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0002 0.0004 0.0009 0.0037 0.0036 0.0032 0.0058 0.0083 0.0102 0.0114 0.0134 0.0103 0.0111 0.0250 0.0520 0.0322 0.0894 0.0431 0.0626 0.1639 0.1859 0.2055 0.1020 0.0367 0.0468 0.1601 0.1629 0.2460 0.3178 0.3171 0.5873 0.4462 0.5424 0.5110 0.5146 0.6417 0.9569 0.9384 0.9187 1.0213 0.7808 0.6320 0.5224 0.4552 1.0076 0.9236 0.9417 0.9528 0.9977 1.8984 1.9530 2.5699 2.6455 1.0636 1.0925 0.3786 0.3792 3.2779 2.3939 2.9550 0.5843 0.6040 0.5451 0.5433 0.9137 0.8729 0.7349 0.7419 3.3257 3.4076 5.2730 0.7153 0.7327 3.3952 3.4193 1.7811 1.8393 1.3679 1.3585 1.2258 1.4975 1.6281 1.3525 1.1198 1.1199 2.6932 2.6356 1.1184 1.1184 1.2661 1.2948 3.3599 3.2528 1.0847 1.0849 1.3923 1.3945 3.0076 2.7879 2.2040 2.3081 1.4742 1.4833 5.4423 5.4194 2.0165 1.8305 1.5385 1.5458 1.6422 1.4039 1.3561 1.6649 1.5202 1.5503 10.5673 10.3202 11.1649 11.3257 35.3901 35.5810 5.4409 5.4413 5.4256 5.4258 5.6583 5.6583 5.9501 5.9503 6.0660 6.0661 6.1891 6.1892 6.1784 6.1785 6.3861 6.3915 6.4446 6.4539 6.5120 6.5153</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.4937 0.5841 0.0318 0.1376 1.9524 0.2885 0.0145 0.1187 0.8674 0.4847 1.3705 0.1997 0.0526 2.2299 0.9608 1.0977 1.0612 6.6813 3.9269 5.1389 9.3168 1.1819 0.3603 0.0251 0.2775 0.4712 0.8021 1.2031 0.4364 7.1461 6.6854 3.0582 1.0556 1.8468 0.7383 11.5010 13.7233 0.0068 0.8459 19.8529 17.9536 2.6363 32.5220 10.3726 239.6191 0.3425 4.2900 45.6521 30.1225 0.2368 36.4125 58.7292 2.0130 0.5247 0.0887 9.4031 13.3206 50.0779 5.1123 83.4495 18.6444 27.6106 2.9582 3.8487 14.1603 13.5597 1.9724 29.6610 6.9963 12.7358 84.9591 0.4381 1.3174 119.6167 103.2690 37.4537 8.7959 84.1264 17.7094 111.7438 31.1959 13.6182 31.6492 0.4045 0.4929 155.1444 86.2425 0.5829 0.3628 56.0255 16.7527 170.9076 94.5400 0.0950 0.2565 3.6713 4.8838 16.1982 5.6580 0.0018 0.0685 15.7749 24.9210 7.4989 87.4952 182.5856 42.5617 19.6304 9.6507 69.1842 5.0075 3.1542 43.9760 0.1541 2.4485 5.7626 45.8274 1.0763 60.7597 1157.1064 1757.7481 7.1502 52.5439 18.3390 55.8136 1.6301 32.2054 15.9521 24.8635 0.3409 0.3255 56.9470 87.4869 26.0034 39.8456 0.2355 9.1802 10.6291 6.0694 16.4126 8.4654</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">16 16 16 8 8 8 8 7 7 6 6 6 6 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>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20N2O4S3/c1-3-9-25-19-7-5-15(11-17(19)21-13-27)29(23,24)16-6-8-20(26-10-4-2)18(12-16)22-14-28/h5-8,11-12H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,14,15,20,21,22,23,12,13,28,29,10,11,18,19,16,17,8,9,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.1,24.1,27.1,28.1/rA:49SS1S1OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s1;s10;s11;s10;s11;s4;s5;s8s12s16;s9s13s17;s14s16;s15s17;s4;s5;s22;s23;s24;s25;s2s8;s3s9;s12;s13;s14;s15;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
