<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="0.93472"
                        y3="-0.37868"
                        z3="-1.1631"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.61842"
                        y3="-1.34681"
                        z3="-2.67559"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.18002"
                        y3="-1.25929"
                        z3="-0.5043"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.82731"
                        y3="-3.92558"
                        z3="-0.66889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0978"
                        y3="0.67945"
                        z3="0.11173"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.73918"
                        y3="-0.2423"
                        z3="0.9757"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14512"
                        y3="1.45268"
                        z3="0.89942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6841"
                        y3="1.66437"
                        z3="-0.74015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.79052"
                        y3="-1.07045"
                        z3="0.42437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.46875"
                        y3="-0.31784"
                        z3="2.32668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49909"
                        y3="-1.94462"
                        z3="1.29473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18643"
                        y3="-2.00883"
                        z3="-0.3965"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.75986"
                        y3="2.66532"
                        z3="1.5055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.04976"
                        y3="2.3049"
                        z3="-1.81795"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.46104"
                        y3="1.00496"
                        z3="1.06193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.01591"
                        y3="1.98954"
                        z3="-0.43634"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.16591"
                        y3="-1.07031"
                        z3="-0.95887"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.2785"
                        y3="-2.67366"
                        z3="-1.2399"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.19069"
                        y3="-1.18745"
                        z3="3.19049"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.18239"
                        y3="-1.98667"
                        z3="2.68992"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.53443"
                        y3="-2.78929"
                        z3="0.78002"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.67605"
                        y3="3.41524"
                        z3="2.24237"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.75475"
                        y3="3.2213"
                        z3="-2.60355"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.37905"
                        y3="1.76209"
                        z3="1.80105"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.71315"
                        y3="2.91143"
                        z3="-1.22087"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.16109"
                        y3="-1.88994"
                        z3="-1.43094"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.85751"
                        y3="-2.76613"
                        z3="-0.55221"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.99332"
                        y3="2.9661"
                        z3="2.39132"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.0876"
                        y3="3.52409"
                        z3="-2.31085"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.45349"
                        y3="-1.69924"
                        z3="-1.3633"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.31409"
                        y3="0.29363"
                        z3="2.7847"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.24587"
                        y3="-2.59297"
                        z3="-0.41578"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.47785"
                        y3="-1.90496"
                        z3="0.66652"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.26319"
                        y3="3.02787"
                        z3="1.39834"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.0007"
                        y3="2.11219"
                        z3="-2.04636"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.81613"
                        y3="0.07032"
                        z3="0.61965"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.51679"
                        y3="1.5220"
                        z3="0.41253"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.66003"
                        y3="-0.40076"
                        z3="-1.65973"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.88901"
                        y3="-2.90855"
                        z3="-2.27461"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.93593"
                        y3="-1.19945"
                        z3="4.24975"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.74451"
                        y3="-2.65933"
                        z3="3.33625"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.05966"
                        y3="-3.44772"
                        z3="1.47042"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.3657"
                        y3="4.35293"
                        z3="2.70011"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.25868"
                        y3="3.70435"
                        z3="-3.44427"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.40225"
                        y3="1.40154"
                        z3="1.90798"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.74755"
                        y3="3.1521"
                        z3="-0.98035"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.43398"
                        y3="-1.87779"
                        z3="-2.48563"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.6425"
                        y3="-3.40471"
                        z3="-0.95366"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.70997"
                        y3="3.55283"
                        z3="2.96209"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.63382"
                        y3="4.23738"
                        z3="-2.92483"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.11413"
                        y3="-4.6467"
                        z3="-0.6190"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.19868"
                        y3="-3.78087"
                        z3="0.26796"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.36214"
                        y3="-0.6987"
                        z3="-2.81121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a53" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C26H23NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.3486999999997</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/C26H23NO2S/c27-24(25(28)29)18-30-26(20-12-3-1-4-13-20,21-14-5-2-6-15-21)23-17-9-11-19-10-7-8-16-22(19)23/h1-17,24,28H,18,27H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,27,26,19,21,20,13,15,14,16,17,10,12,11,7,8,9,6,18,30,5,4,2,3,1/E:(1,2)(3,4,5,6)(12,13,14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,25.3,29.1/rA:53SOO1NCC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s6;s9;s1;s7;s8;s7;s8;s9;s4s12;s10;s11s19;s11;s13;s14;s15;s16;s17;s21s26;s22s24;s23s25;s2s3s18;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11309.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=000276200.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000276200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 16 16 14 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 2 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 12 30 53 30 18 51 52 6 7 8 9 10 13 15 14 16 11 17 19 31 20 21 18 32 33 22 34 23 35 24 36 25 37 26 38 30 39 20 40 41 27 42 28 43 29 44 28 45 29 46 27 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8561 1.8189 1.3688 0.9958 1.208 1.4814 1.0155 1.0181 1.5155 1.5216 1.5189 1.4474 1.3799 1.4093 1.3995 1.4051 1.4042 1.4226 1.4333 1.4225 1.0939 1.4313 1.4319 1.5317 1.1073 1.1071 1.3945 1.0907 1.3978 1.0921 1.4008 1.0933 1.397 1.0909 1.373 1.0934 1.5314 1.1303 1.3685 1.0895 1.0891 1.371 1.0891 1.3997 1.0886 1.3978 1.0891 1.3953 1.0901 1.3981 1.0889 1.423 1.0895 1.0887 1.0879 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 30 18 18 51 1 1 1 6 6 7 5 5 9 5 5 13 5 5 14 6 6 11 6 6 19 9 9 20 1 1 1 18 18 32 7 7 22 8 8 23 7 7 24 8 8 25 9 9 26 4 4 4 12 12 30 10 10 20 11 11 19 11 11 27 13 13 28 14 14 29 15 15 28 16 16 29 17 17 27 21 21 26 22 22 24 23 23 25 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 53 51 52 52 6 7 8 7 8 8 9 10 10 13 15 15 14 16 16 11 17 17 19 31 31 20 21 21 18 32 33 32 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 12 30 39 30 39 39 20 40 40 19 41 41 27 42 42 28 43 43 29 44 44 28 45 45 29 46 46 27 47 47 26 48 48 24 49 49 25 50 50 3 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">106.4895 112.84 111.0318 111.6973 108.1747 107.0887 109.5664 102.5071 113.2103 115.4568 108.369 122.1407 118.8968 118.9442 118.1461 123.0076 118.8405 119.5643 121.135 119.2469 118.7061 123.9029 117.3907 121.9064 121.3066 116.787 120.2799 120.1789 119.5412 104.8097 110.3582 110.9167 111.5341 112.4425 106.8447 120.6864 120.0117 119.3017 120.1497 120.9447 118.8966 120.303 122.136 117.5591 120.3115 120.3033 119.3849 121.4409 119.8354 118.7219 114.7535 106.5311 107.7526 108.3749 110.4015 108.8358 120.1768 118.5829 121.2403 119.9824 118.8436 121.1737 120.6444 118.5208 120.8347 120.1303 119.8728 119.9967 120.347 119.6609 119.9913 120.5594 119.2159 120.2244 120.2446 119.7314 120.0239 120.6642 120.5138 118.8216 119.6778 121.2205 119.1013 119.4756 120.1799 120.3444 119.6669 120.1643 120.1678 121.0313 109.4834 129.4845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">12 12 12 5 5 5 53 53 51 51 51 52 52 52 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 10 10 5 5 9 9 5 5 15 15 5 5 13 13 5 5 16 16 5 5 14 14 6 6 17 17 6 6 11 11 6 6 31 31 9 9 21 21 9 9 20 20 1 1 1 32 32 32 33 33 33 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 9 9 38 38 4 4 12 12 39 39 10 10 40 40 11 11 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">5 5 5 12 12 12 30 30 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 30 30 20 20 20 20 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">6 7 8 18 32 33 3 18 12 30 39 12 30 39 9 10 9 10 9 10 13 15 13 15 13 15 14 16 14 16 14 16 11 17 11 17 19 31 19 31 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 20 21 20 21 26 38 26 38 20 40 20 40 19 41 19 41 27 42 27 42 4 30 39 4 30 39 4 30 39 28 43 28 43 29 44 29 44 28 45 28 45 29 46 29 46 27 47 27 47 2 3 2 3 2 3 11 41 11 41 26 48 26 48 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 21 48 21 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-30.172 92.9788 -152.0969 -160.6355 79.1612 -39.0493 -1.3365 178.9542 64.1298 -175.9399 -59.2835 -56.7107 63.2196 179.876 -59.0208 119.4055 -179.888 -1.4617 54.3871 -127.1865 154.7003 -26.193 -85.8451 93.2616 43.5882 -137.305 -47.1616 135.5254 -163.1991 19.4879 68.6311 -108.6819 177.7696 -2.0201 -0.656 179.5543 -178.3237 1.7967 0.1536 -179.726 179.8491 -0.3342 0.7043 -179.4791 -179.9044 0.6079 -0.8035 179.7087 -179.5017 -0.6038 -2.1376 176.7603 179.1278 -1.0812 1.8064 -178.4025 0.7113 -179.2655 -179.4853 0.5379 179.1745 -1.3191 -0.6178 178.8886 0.3151 -179.6518 -179.8001 0.233 -0.2555 179.5629 179.7215 -0.4601 -0.1053 -179.9784 179.9177 0.0446 169.8042 50.9021 -68.2096 -70.7781 170.3198 51.2081 49.2242 -69.6779 171.2104 -0.1987 179.6479 179.9833 -0.1701 1.0487 -179.2785 -177.8717 1.8012 0.4048 -179.391 179.9156 0.1197 -0.3797 179.6292 179.8274 -0.1638 0.2575 -179.9755 -179.2543 0.5128 119.687 -59.9903 -116.3385 63.9842 3.7555 -175.9218 -0.2619 179.924 179.7041 -0.11 -0.2736 179.9606 179.5965 -0.1693 -0.2131 179.7128 179.9406 -0.1336 0.3954 -179.9543 -179.2763 0.3739 0.1115 -179.8142 179.9053 -0.0204 -0.7303 179.6194 179.2608 -0.3894 0.2008 179.9716 -179.5701 0.2007</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">297</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 26565 NPrTT= 135119 LenC2= 23204 LenP2D= 70970.</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= 3.43D-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 19 out of a maximum of 297</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="153">0.00059 0.00338 0.00399 0.00436 0.00614 0.01181 0.01234 0.01471 0.01482 0.01669 0.01700 0.01728 0.01765 0.01853 0.01942 0.01969 0.01993 0.01999 0.02033 0.02050 0.02060 0.02075 0.02081 0.02089 0.02099 0.02103 0.02109 0.02111 0.02116 0.02117 0.02118 0.02119 0.02121 0.02123 0.02129 0.02136 0.02142 0.02155 0.02185 0.02267 0.02288 0.03609 0.03929 0.04203 0.04702 0.04832 0.05671 0.05902 0.06764 0.07590 0.09669 0.11156 0.11336 0.13889 0.14910 0.15877 0.15955 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16010 0.16013 0.16025 0.16050 0.16069 0.16098 0.16184 0.17429 0.18469 0.19449 0.19612 0.21862 0.21991 0.21999 0.22002 0.22020 0.22084 0.22120 0.22594 0.22797 0.23572 0.23796 0.24127 0.24260 0.24584 0.24919 0.25225 0.25579 0.27936 0.28900 0.29180 0.30029 0.30424 0.30902 0.32427 0.32637 0.32924 0.33229 0.33832 0.34141 0.34354 0.34557 0.34623 0.34793 0.34807 0.34868 0.34874 0.34912 0.34918 0.34923 0.34941 0.34971 0.34991 0.35014 0.35036 0.35089 0.35899 0.37623 0.38605 0.39830 0.40461 0.41146 0.41350 0.41403 0.41683 0.41861 0.42344 0.44263 0.44555 0.44927 0.45000 0.45182 0.45601 0.45858 0.46041 0.46103 0.46210 0.47118 0.48340 0.48543 0.49067 0.50080 0.50230 0.51172 0.53247 0.95969</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.83776527D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00167882 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="287">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 R51 R52 R53 R54 R55 R56 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 A87 A88 A89 A90 A91 A92 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</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">0.000103 0.000021 0.007072 0.001679</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">-4.307075e-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="56">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 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 12 30 53 30 18 51 52 6 7 8 9 10 13 15 14 16 11 17 19 31 20 21 18 32 33 22 34 23 35 24 36 25 37 26 38 30 39 20 40 41 27 42 28 43 29 44 28 45 29 46 27 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.9777 1.8993 1.3922 0.9966 1.2531 1.4714 1.0203 1.0226 1.5451 1.5555 1.5475 1.4589 1.4043 1.4232 1.4156 1.4197 1.4176 1.4545 1.4382 1.4273 1.0927 1.4336 1.4353 1.5494 1.1019 1.1031 1.4103 1.095 1.4107 1.0961 1.4151 1.093 1.413 1.0947 1.3972 1.0903 1.5337 1.1028 1.3914 1.0953 1.0966 1.3945 1.0968 1.4148 1.096 1.4145 1.0959 1.4114 1.0957 1.4125 1.0959 1.4287 1.0956 1.0956 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 30 18 18 51 1 1 1 6 6 7 5 5 9 5 5 13 5 5 14 6 6 11 6 6 19 9 9 20 1 1 1 18 18 32 7 7 22 8 8 23 7 7 24 8 8 25 9 9 26 4 4 4 12 12 30 10 10 20 11 11 19 11 11 27 13 13 28 14 14 29 15 15 28 16 16 29 17 17 27 21 21 26 22 22 24 23 23 25 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 53 51 52 52 6 7 8 7 8 8 9 10 10 13 15 15 14 16 16 11 17 17 19 31 31 20 21 21 18 32 33 32 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 12 30 39 30 39 39 20 40 40 19 41 41 27 42 42 28 43 43 29 44 44 28 45 45 29 46 46 27 47 47 26 48 48 24 49 49 25 50 50 3 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">102.1685 109.446 116.0724 115.2768 114.8976 107.2771 110.1427 104.8793 112.6045 114.5569 107.0882 122.6996 119.0634 118.1894 118.255 123.6478 118.0895 119.7654 121.5526 118.4207 118.9292 123.83 117.2381 122.494 119.3061 118.1959 120.153 119.9349 119.9101 109.5457 108.9004 108.7945 109.8576 109.955 109.7638 121.1201 119.6386 119.2386 120.8696 119.573 119.5555 120.8647 120.3207 118.7945 120.7853 119.7029 119.5103 121.5272 119.3581 119.1096 113.1033 106.3843 108.304 110.5009 110.2757 108.0745 120.1464 119.2023 120.6508 120.0602 118.9766 120.9622 121.0701 118.4109 120.5187 120.2691 119.566 120.1641 120.27 119.6585 120.0697 120.5648 119.0558 120.3792 120.3476 119.521 120.1311 120.8351 119.4924 119.6724 119.3872 120.563 120.0496 119.0916 120.4026 120.5043 119.2935 120.3476 120.3586 122.637 112.304 125.0131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">12 12 12 5 5 5 53 53 51 51 51 52 52 52 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 10 10 5 5 9 9 5 5 15 15 5 5 13 13 5 5 16 16 5 5 14 14 6 6 17 17 6 6 11 11 6 6 31 31 9 9 21 21 9 9 20 20 1 1 1 32 32 32 33 33 33 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 9 9 38 38 4 4 12 12 39 39 10 10 40 40 11 11 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">5 5 5 12 12 12 30 30 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 30 30 20 20 20 20 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">6 7 8 18 32 33 3 18 12 30 39 12 30 39 9 10 9 10 9 10 13 15 13 15 13 15 14 16 14 16 14 16 11 17 11 17 19 31 19 31 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 20 21 20 21 26 38 26 38 20 40 20 40 19 41 19 41 27 42 27 42 4 30 39 4 30 39 4 30 39 28 43 28 43 29 44 29 44 28 45 28 45 29 46 29 46 27 47 27 47 2 3 2 3 2 3 11 41 11 41 26 48 26 48 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 21 48 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-38.3085 84.5684 -160.515 -165.5716 74.2596 -45.3485 0.2376 -177.4105 82.589 -155.9239 -39.9552 -55.9463 65.5407 -178.4906 -62.1106 115.3315 176.548 -6.0099 53.8514 -128.7065 163.9427 -17.0863 -76.3625 102.6085 50.4332 -130.5958 -45.3793 140.5858 -162.7185 23.2466 71.6496 -102.3853 179.3578 -0.0323 1.8945 -177.4956 -179.135 1.6034 -1.5771 179.1613 178.926 -1.6731 -0.103 179.2979 -178.8249 2.824 0.1477 -178.2034 -175.6311 3.8596 -1.4103 178.0804 175.0773 -5.3804 0.9647 -179.4929 -0.9259 179.5946 178.5043 -0.9752 -179.9932 0.8395 0.6072 -178.5601 0.2109 -179.5393 179.4802 -0.2699 -0.447 179.9107 179.0326 -0.6097 0.6115 -179.608 -178.8693 0.9113 -177.7012 63.1605 -56.2618 -58.1185 -177.2568 63.321 62.7863 -56.3519 -175.7742 -0.0503 179.6049 -179.4535 0.2017 0.9411 -179.5512 -178.5496 0.958 -0.0401 -179.8643 178.3358 -1.4884 -0.0487 179.7583 -179.592 0.2151 0.1471 -179.9446 179.3164 -0.7753 107.5977 -69.9841 -129.269 53.1491 -8.5253 173.8929 0.8278 -179.5372 -179.4258 0.2093 0.1595 179.9652 -179.6165 0.1892 0.1595 179.711 -179.4936 0.0579 0.0025 179.7986 -179.5031 0.293 -0.1152 -179.6663 179.7067 0.1556 -0.4444 179.7595 179.7497 -0.0464 -0.5457 179.6476 179.5462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.934717"
                                 y3="-0.37868"
                                 z3="-1.163101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.618419"
                                 y3="-1.346811"
                                 z3="-2.675592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.180021"
                                 y3="-1.259292"
                                 z3="-0.504301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.827312"
                                 y3="-3.925583"
                                 z3="-0.668887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.097804"
                                 y3="0.679447"
                                 z3="0.111731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.739178"
                                 y3="-0.242299"
                                 z3="0.975699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.145116"
                                 y3="1.452681"
                                 z3="0.899424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.684096"
                                 y3="1.664373"
                                 z3="-0.740145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.790515"
                                 y3="-1.070447"
                                 z3="0.42437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.468751"
                                 y3="-0.317835"
                                 z3="2.326681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.499091"
                                 y3="-1.944615"
                                 z3="1.294734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.186426"
                                 y3="-2.008832"
                                 z3="-0.396502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.759859"
                                 y3="2.66532"
                                 z3="1.505502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.049761"
                                 y3="2.304895"
                                 z3="-1.817952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.461041"
                                 y3="1.00496"
                                 z3="1.061931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.015913"
                                 y3="1.989543"
                                 z3="-0.436344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.165914"
                                 y3="-1.070314"
                                 z3="-0.958874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.278502"
                                 y3="-2.673662"
                                 z3="-1.239903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.19069"
                                 y3="-1.187448"
                                 z3="3.190489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.182394"
                                 y3="-1.986674"
                                 z3="2.689916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.534431"
                                 y3="-2.78929"
                                 z3="0.780015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.676047"
                                 y3="3.415244"
                                 z3="2.242366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.754747"
                                 y3="3.221299"
                                 z3="-2.603545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.379053"
                                 y3="1.762085"
                                 z3="1.801052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.713147"
                                 y3="2.911427"
                                 z3="-1.220866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.161087"
                                 y3="-1.889941"
                                 z3="-1.430936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.857507"
                                 y3="-2.766129"
                                 z3="-0.552206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.993317"
                                 y3="2.966102"
                                 z3="2.391319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.087596"
                                 y3="3.524093"
                                 z3="-2.310847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.453486"
                                 y3="-1.699239"
                                 z3="-1.363304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.314094"
                                 y3="0.293632"
                                 z3="2.784698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.245874"
                                 y3="-2.592965"
                                 z3="-0.415775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.477848"
                                 y3="-1.904959"
                                 z3="0.666516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.263186"
                                 y3="3.027873"
                                 z3="1.398338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.000704"
                                 y3="2.112192"
                                 z3="-2.046361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.816132"
                                 y3="0.070323"
                                 z3="0.619652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.516785"
                                 y3="1.522002"
                                 z3="0.412531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.660029"
                                 y3="-0.400762"
                                 z3="-1.659732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.889011"
                                 y3="-2.90855"
                                 z3="-2.274606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.935934"
                                 y3="-1.199446"
                                 z3="4.24975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.744514"
                                 y3="-2.659334"
                                 z3="3.336253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.059665"
                                 y3="-3.447724"
                                 z3="1.470418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.365695"
                                 y3="4.352926"
                                 z3="2.700112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.258676"
                                 y3="3.704347"
                                 z3="-3.444265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.402254"
                                 y3="1.401535"
                                 z3="1.907979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.74755"
                                 y3="3.152104"
                                 z3="-0.98035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.43398"
                                 y3="-1.877791"
                                 z3="-2.485628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.642499"
                                 y3="-3.40471"
                                 z3="-0.953664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.709973"
                                 y3="3.552826"
                                 z3="2.96209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.633816"
                                 y3="4.237381"
                                 z3="-2.924832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.114125"
                                 y3="-4.646704"
                                 z3="-0.618999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.198677"
                                 y3="-3.780871"
                                 z3="0.267964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.362143"
                                 y3="-0.698703"
                                 z3="-2.811214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a53" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C26H23NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3486999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23NO2S/c27-24(25(28)29)18-30-26(20-12-3-1-4-13-20,21-14-5-2-6-15-21)23-17-9-11-19-10-7-8-16-22(19)23/h1-17,24,28H,18,27H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,27,26,19,21,20,13,15,14,16,17,10,12,11,7,8,9,6,18,30,5,4,2,3,1/E:(1,2)(3,4,5,6)(12,13,14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,25.3,29.1/rA:53SOO1NCC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s6;s9;s1;s7;s8;s7;s8;s9;s4s12;s10;s11s19;s11;s13;s14;s15;s16;s17;s21s26;s22s24;s23s25;s2s3s18;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1673050 0.1485607 0.1197832</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-9.95643 -9.95168 -9.92306 -9.92122 -9.91782 -9.91678 -9.91541 -9.90948 -9.90678 -9.90548 -9.90547 -9.90501 -9.90273 -9.90271 -9.90131 -9.90107 -9.90077 -9.89964 -9.89881 -9.89805 -9.89737 -9.89689 -9.89495 -9.89479 -9.89066 -7.67532 -5.69889 -5.69313 -5.68381 -1.03504 -0.94817 -0.83057 -0.81844 -0.79616 -0.77761 -0.76121 -0.74982 -0.72125 -0.70090 -0.68129 -0.67783 -0.67461 -0.67077 -0.66078 -0.65242 -0.61909 -0.58047 -0.56716 -0.56113 -0.55347 -0.54294 -0.53759 -0.53528 -0.52741 -0.50251 -0.48707 -0.47538 -0.46738 -0.45943 -0.45362 -0.44811 -0.43703 -0.41971 -0.41611 -0.41205 -0.41093 -0.40335 -0.39844 -0.39632 -0.39228 -0.38460 -0.38191 -0.37726 -0.37657 -0.37027 -0.36876 -0.36497 -0.35732 -0.35326 -0.34719 -0.34217 -0.33370 -0.32639 -0.32238 -0.31751 -0.30957 -0.30453 -0.30291 -0.29954 -0.29545 -0.29221 -0.28915 -0.27903 -0.26941 -0.25375 -0.23880 -0.23075 -0.22955 -0.22358 -0.22293 -0.21114 -0.19952 -0.19728 -0.18473</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.07359 -0.04770 -0.04338 -0.03925 -0.03594 -0.03057 -0.02388 -0.01324 0.02471 0.03319 0.04654 0.05362 0.07828 0.09489 0.09681 0.10298 0.10420 0.10580 0.10769 0.11641 0.11745 0.12462 0.13078 0.13384 0.13532 0.13790 0.13878 0.14340 0.14368 0.14720 0.14962 0.15324 0.15505 0.16417 0.16508 0.17151 0.18001 0.18164 0.18811 0.19092 0.19896 0.20078 0.20830 0.21199 0.21926 0.22732 0.23208 0.23337 0.23693 0.24366 0.24739 0.24953 0.25137 0.25419 0.26044 0.26430 0.27192 0.27380 0.27674 0.28055 0.29066 0.29701 0.30339 0.30954 0.31103 0.31467 0.31832 0.32604 0.33098 0.33341 0.34236 0.34346 0.34913 0.35112 0.35638 0.36017 0.36208 0.36745 0.37122 0.37250 0.37852 0.38224 0.38233 0.38575 0.38775 0.38940 0.39776 0.40168 0.40455 0.40770 0.41127 0.41496 0.42216 0.42320 0.42736 0.43070 0.43605 0.43980 0.44301 0.44809 0.45304 0.46164 0.46923 0.47364 0.47805 0.48016 0.48611 0.48753 0.49387 0.50596 0.50855 0.51367 0.52026 0.52902 0.53485 0.53804 0.53978 0.54635 0.56448 0.57268 0.58502 0.59119 0.59411 0.60172 0.61704 0.62156 0.62521 0.62718 0.63393 0.63601 0.64211 0.65071 0.65347 0.65842 0.66261 0.66802 0.67317 0.67749 0.68113 0.68724 0.70189 0.71391 0.72444 0.73434 0.73708 0.74612 0.75633 0.76237 0.77919 0.78516 0.78670 0.81399 0.81691 0.83361 0.83805 0.86220 0.86652 0.88537 0.89527 0.90947 0.92311 0.93124 0.93893 0.94529 0.95241 0.95795 0.95925 0.96680 0.97062 0.97830 0.98377 0.99369 0.99456 1.01244 1.01967 1.02728 1.03393 1.04749 1.06145 1.07499 1.08808 1.10316 1.11763 1.13420 1.14959 1.15349 1.16866 1.18005 1.19032 1.20426 1.20889 1.22699 1.24525 1.25632 1.27879 1.30361 1.31726 1.33113 1.34841 1.36909 1.38503 1.40822 1.42718 1.45378 1.50476 1.52290 1.53189 1.55512 1.57121 1.72409 1.75869 5.24690 5.31868 5.43662 7.58642 22.29006 22.39705 22.40905 22.43194 22.47654 22.56178 22.56616 22.56903 22.57798 22.58290 22.60171 22.60717 22.63189 22.65406 22.67167 22.68938 22.70099 22.70462 22.72005 22.72712 22.76790 22.78883 22.80258 22.80965 22.82251 22.82850 31.47388 41.47740 41.55767 191.85782</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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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2040 -0.4258 0.9321</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4306</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-179.7149 -170.1298 -172.1410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7888 0.8654 -7.3706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7197 3.8655 1.8542 9.7888 0.8654 -7.3706</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.6100 -7.4690 6.8997 -63.5818 32.2468 -15.4699 -9.5675 19.9607 19.9703 -4.1580</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5992.3292 -5190.2901 -3032.0589 148.0157 -52.2128 -40.0501 -120.4289 -54.2914 -152.9922 -1861.8152 -1370.4732 -1273.7273 -84.4907 138.4947 59.7066</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="0.961313"
                                 y3="-0.41279"
                                 z3="-1.356585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.171388"
                                 y3="-1.978223"
                                 z3="-2.690985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.419953"
                                 y3="-1.460609"
                                 z3="-0.441384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.844857"
                                 y3="-4.04672"
                                 z3="-0.488875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.696669"
                                 z3="0.008085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.774763"
                                 y3="-0.255742"
                                 z3="0.896259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.962749"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.651169"
                                 y3="2.60885"
                                 z3="1.599135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.197132"
                                 y3="2.386382"
                                 z3="-1.908226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="2.487683"
                                 y3="1.199553"
                                 z3="0.845576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="2.098569"
                                 z3="-0.390387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.282779"
                                 y3="-1.060596"
                                 z3="-1.004027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.46492"
                                 y3="-2.795929"
                                 z3="-1.164339">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.143105"
                                 y3="-1.265152"
                                 z3="3.134225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.208869"
                                 y3="-2.024188"
                                 z3="2.660877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.675986"
                                 y3="-2.745643"
                                 z3="0.791579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.54714"
                                 y3="3.371766"
                                 z3="2.376413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.907117"
                                 y3="3.38676"
                                 z3="-2.604859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.387951"
                                 y3="1.963423"
                                 z3="1.625675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.791571"
                                 y3="3.106847"
                                 z3="-1.081086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.339576"
                                 y3="-1.856788"
                                 z3="-1.452945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.051379"
                                 y3="-2.705762"
                                 z3="-0.550848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="2.925167"
                                 y3="3.051809"
                                 z3="2.395963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.210305"
                                 y3="3.753097"
                                 z3="-2.194541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.760789"
                                 y3="-1.999479"
                                 z3="-1.360835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.389492"
                                 y3="0.194661"
                                 z3="2.659741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.524378"
                                 y3="-2.562113"
                                 z3="-0.187404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.866303"
                                 y3="-1.649326"
                                 z3="0.599507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.410487"
                                 y3="2.876925"
                                 z3="1.589326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.821116"
                                 y3="2.12844"
                                 z3="-2.221488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.881302"
                                 y3="0.380157"
                                 z3="0.238619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.548641"
                                 y3="1.602025"
                                 z3="0.466653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.751673"
                                 y3="-0.431586"
                                 z3="-1.718955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.063956"
                                 y3="-3.048099"
                                 z3="-2.160234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.838157"
                                 y3="-1.324711"
                                 z3="4.184541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.765676"
                                 y3="-2.692827"
                                 z3="3.328316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.205512"
                                 y3="-3.395419"
                                 z3="1.498924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.169979"
                                 y3="4.21843"
                                 z3="2.961417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.440774"
                                 y3="3.885559"
                                 z3="-3.461973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.451511"
                                 y3="1.700034"
                                 z3="1.621493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.798783"
                                 y3="3.382782"
                                 z3="-0.748843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.625741"
                                 y3="-1.827436"
                                 z3="-2.510086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.881737"
                                 y3="-3.320378"
                                 z3="-0.915602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.624037"
                                 y3="3.646059"
                                 z3="2.995454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.761644"
                                 y3="4.532273"
                                 z3="-2.732703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.210635"
                                 y3="-4.835772"
                                 z3="-0.616376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.210271"
                                 y3="-3.937023"
                                 z3="0.459919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.035731"
                                 y3="-1.487392"
                                 z3="-2.763616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a53" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C26H23NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3486999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23NO2S/c27-24(25(28)29)18-30-26(20-12-3-1-4-13-20,21-14-5-2-6-15-21)23-17-9-11-19-10-7-8-16-22(19)23/h1-17,24,28H,18,27H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,27,26,19,21,20,13,15,14,16,17,10,12,11,7,8,9,6,18,30,5,4,2,3,1/E:(1,2)(3,4,5,6)(12,13,14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,25.3,29.1/rA:53SOO1NCC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s6;s9;s1;s7;s8;s7;s8;s9;s4s12;s10;s11s19;s11;s13;s14;s15;s16;s17;s21s26;s22s24;s23s25;s2s3s18;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1601637 0.1391488 0.1095690</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= 337 339 339 339 339 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 26565 NPrTT= 135119 LenC2= 22953 LenP2D= 69633.</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= 3.65D-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= 338 339 340 340 340 MxSgAt= 53 MxSgA2= 53.</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">-1605.62120232403</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.69880420093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077601876897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.98465197398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285847773046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1604.63089715673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.353754817247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.95802010608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.327122949356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11706221106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159042104980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11791364846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000851437396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11839620018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482551715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11849630756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100107382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11851337036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017062799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11886179160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348421247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11888604575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024254148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11888504621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000999543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11888621472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001168516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11888623937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11888624058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11888624069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.11888624081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</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">-1606.11888624</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.600450645999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.982987897975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.664203927644e+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=      398852 IEndB=      398852 NGot=   402653184 MDV=   402396643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402396643 LenY=   402270886</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">-8.67119365e-01 -1.67535764e-01 3.66706720e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">16 8 8 7 6 6 6 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008421048 0.003901280 -0.036179479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091991 0.001601919 -0.029895549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036625881 0.014795992 0.057937542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004107115 0.002454466 -0.002067406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002532202 0.002809424 0.004774311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006795125 0.004987818 -0.004758669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741473 0.003892005 0.001628476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006261835 0.000932585 0.004658086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004171926 0.006698669 -0.006874615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004890595 -0.000436511 0.018550077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008277951 -0.010424251 0.011177210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007829422 -0.016467290 0.014926031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007005635 0.001303882 -0.000462894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005543252 0.003129447 -0.003005991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006906887 -0.009023329 -0.000728080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002219911 -0.001398992 0.005821015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012264328 0.013766113 -0.002856244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005874303 -0.014914890 -0.006859256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010928512 0.007813065 0.008805840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011576788 -0.009230699 -0.005571857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003427892 0.000006869 0.014439741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001893946 0.008266119 0.005027923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006428354 0.003237303 -0.006659986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009197831 -0.004694022 0.000693663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009192083 0.003457284 0.001882372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011030883 -0.009240049 -0.006687401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006523350 -0.002738325 -0.015135559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006284317 0.006797066 0.005819841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006742267 0.006736542 -0.005513514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030376874 -0.016901722 -0.045299001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000189991 0.000726173 -0.003263599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002859956 -0.000532543 -0.001425643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274857 0.000154774 -0.003056247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002404343 0.000593425 -0.001135038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965076 -0.002110410 0.000473049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002098784 0.001698895 -0.000894897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286077 -0.001568372 0.001643222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173208 -0.002217731 0.001900170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006821387 0.006236953 0.014887440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367484 -0.000745179 0.004031551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002649035 -0.003239691 0.002763378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002246628 -0.002948197 0.003423825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001598229 0.004361175 0.002031943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002141303 0.002209618 -0.003437043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520819 -0.001449891 0.000418774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004541320 0.001058024 0.001041734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000139869 0.001118445 -0.004068305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003703555 -0.003248527 -0.000771365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003768495 0.003084124 0.002705109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002688016 0.003434883 -0.002981477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006797830 -0.010917335 -0.004008711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008215447 0.003978322 0.007988896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368197 -0.000794701 0.004146609</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057937542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009992174</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14581086994</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14578919491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021675030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14579630820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007113294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14605975965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263451445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607796893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018209285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607425338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003715550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607833296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004079575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607848670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607848744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607848771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607848783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607848784</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">-1606.14607849</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.598826454414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.821540858700e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.584615819988e+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=      398852 IEndB=      398852 NGot=   402653184 MDV=   402396643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402396643 LenY=   402270886</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">
                  <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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-88.073069 -18.814493 -18.769190 -13.991549 -10.039426 -9.963662 -9.960162 -9.925050 -9.923317 -9.920687 -9.919745 -9.919373 -9.915892 -9.909664 -9.908446 -9.907985 -9.907356 -9.905253 -9.905027 -9.904839 -9.904706 -9.904520 -9.902306 -9.901938 -9.901817 -9.901437 -9.899862 -9.899354 -9.899102 -9.894848 -7.673761 -5.697238 -5.692712 -5.682601 -1.020275 -0.939450 -0.824594 -0.803789 -0.785266 -0.769802 -0.750144 -0.735437 -0.706746 -0.694130 -0.675404 -0.672764 -0.669408 -0.666475 -0.654677 -0.646411 -0.612801 -0.577039 -0.563482 -0.556088 -0.547796 -0.539075 -0.533866 -0.531952 -0.525840 -0.499808 -0.489919 -0.468630 -0.461825 -0.455994 -0.446687 -0.441930 -0.436340 -0.421021 -0.412533 -0.411501 -0.407726 -0.402548 -0.394595 -0.393018 -0.389490 -0.382884 -0.376593 -0.372618 -0.372194 -0.366094 -0.364552 -0.362763 -0.354526 -0.348844 -0.346613 -0.338131 -0.332101 -0.327723 -0.319422 -0.313826 -0.309545 -0.303312 -0.300893 -0.295521 -0.293370 -0.289963 -0.287392 -0.277406 -0.270916 -0.251519 -0.238918 -0.228440 -0.226057 -0.222120 -0.220381 -0.209167 -0.195573 -0.193745 -0.187237 -0.077558 -0.055707 -0.048305 -0.044781 -0.040908 -0.031711 -0.029158 -0.018200 0.009009 0.018214 0.038866 0.048018 0.071088 0.091497 0.096989 0.097818 0.100019 0.104865 0.107550 0.112919 0.117812 0.119017 0.126618 0.128614 0.132804 0.135159 0.136323 0.141294 0.143030 0.145328 0.145661 0.150775 0.156787 0.161920 0.165435 0.170590 0.175824 0.176118 0.182389 0.186015 0.189056 0.192207 0.202929 0.209656 0.212239 0.223762 0.226567 0.230751 0.236291 0.240690 0.241206 0.247535 0.248403 0.252792 0.258018 0.259715 0.268476 0.271851 0.273021 0.276949 0.284156 0.292876 0.299776 0.306177 0.310901 0.315370 0.318873 0.324079 0.329638 0.332192 0.337215 0.340787 0.343940 0.350207 0.352893 0.354525 0.359734 0.361530 0.365129 0.369593 0.372242 0.376177 0.376642 0.378649 0.382820 0.384513 0.390635 0.393897 0.400145 0.401505 0.404545 0.408187 0.411303 0.416234 0.421273 0.422461 0.425914 0.429701 0.437167 0.442393 0.444897 0.447857 0.457806 0.460858 0.468306 0.471392 0.474508 0.476314 0.478921 0.481261 0.494992 0.499214 0.501703 0.510714 0.520793 0.525133 0.528325 0.538837 0.556384 0.568701 0.570730 0.573418 0.587516 0.595756 0.600899 0.605346 0.610614 0.618018 0.619164 0.624880 0.626300 0.630714 0.642242 0.644568 0.647069 0.649879 0.658510 0.668834 0.677241 0.682663 0.687970 0.699148 0.705087 0.711333 0.724094 0.725967 0.736839 0.752744 0.764818 0.773812 0.787044 0.794687 0.811924 0.814481 0.828061 0.833438 0.856737 0.875104 0.891759 0.903956 0.911992 0.920405 0.933206 0.945403 0.946627 0.948509 0.953993 0.961120 0.965009 0.977852 0.981016 0.983992 0.987571 1.008631 1.016892 1.026394 1.030421 1.042902 1.049055 1.061617 1.074955 1.094286 1.105807 1.116317 1.136671 1.147471 1.158118 1.166402 1.187401 1.198562 1.213205 1.221977 1.238521 1.255916 1.261206 1.288318 1.302707 1.320546 1.340656 1.358544 1.363411 1.396073 1.399237 1.440201 1.471641 1.505381 1.521124 1.534651 1.552247 1.650178 1.717650 5.221057 5.274171 5.385102 7.540287 22.285354 22.383828 22.392467 22.406394 22.476681 22.556852 22.560028 22.564336 22.577199 22.577921 22.594035 22.599790 22.622895 22.645607 22.660236 22.677111 22.690017 22.692508 22.708808 22.710838 22.752255 22.766397 22.778757 22.787325 22.801368 22.807862 31.459697 41.448929 41.542847 191.792294</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.598826454414D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25822.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T13:21:47.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="354">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">S O O N C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.244261 -0.399515 -0.220165 -0.539182 -0.710054 0.424891 0.493701 0.477647 0.113286 -0.389053 0.372788 -0.700101 -0.363639 -0.335644 -0.385333 -0.414844 -0.312565 -0.209255 -0.287189 -0.489727 -0.455345 -0.263894 -0.251146 -0.274536 -0.253714 -0.304951 -0.250723 -0.251964 -0.250443 0.190323 0.270754 0.295372 0.278046 0.261768 0.254790 0.286262 0.276248 0.301762 0.266702 0.233949 0.244545 0.243181 0.229692 0.228199 0.239732 0.230970 0.236646 0.233302 0.229889 0.231349 0.274281 0.274940 0.373704</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        z3="1.58932572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.82111622"
                        y3="2.12844013"
                        z3="-2.22148779"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.88130202"
                        y3="0.38015739"
                        z3="0.23861939"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.54864103"
                        y3="1.60202534"
                        z3="0.46665264"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.75167298"
                        y3="-0.4315857"
                        z3="-1.71895524"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.06395552"
                        y3="-3.0480995"
                        z3="-2.16023351"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.83815718"
                        y3="-1.32471061"
                        z3="4.1845406"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.76567563"
                        y3="-2.69282705"
                        z3="3.32831569"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.20551242"
                        y3="-3.39541938"
                        z3="1.49892386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.16997893"
                        y3="4.21842955"
                        z3="2.96141673"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.44077426"
                        y3="3.88555942"
                        z3="-3.46197286"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.45151113"
                        y3="1.70003442"
                        z3="1.62149327"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.79878265"
                        y3="3.38278151"
                        z3="-0.74884287"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.62574123"
                        y3="-1.82743629"
                        z3="-2.51008575"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.88173732"
                        y3="-3.32037769"
                        z3="-0.91560177"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.6240374"
                        y3="3.64605902"
                        z3="2.99545352"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.76164442"
                        y3="4.53227312"
                        z3="-2.73270274"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.21063514"
                        y3="-4.83577156"
                        z3="-0.61637573"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.21027079"
                        y3="-3.93702318"
                        z3="0.45991919"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.03573059"
                        y3="-1.48739171"
                        z3="-2.76361634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a53" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.3486999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23NO2S/c27-24(25(28)29)18-30-26(20-12-3-1-4-13-20,21-14-5-2-6-15-21)23-17-9-11-19-10-7-8-16-22(19)23/h1-17,24,28H,18,27H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,27,26,19,21,20,13,15,14,16,17,10,12,11,7,8,9,6,18,30,5,4,2,3,1/E:(1,2)(3,4,5,6)(12,13,14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,25.3,29.1/rA:53SOO1NCC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s6;s9;s1;s7;s8;s7;s8;s9;s4s12;s10;s11s19;s11;s13;s14;s15;s16;s17;s21s26;s22s24;s23s25;s2s3s18;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H23NO2S)]</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="0.96131"
                        y3="-0.41279"
                        z3="-1.35659"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.17139"
                        y3="-1.97822"
                        z3="-2.69099"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.41995"
                        y3="-1.46061"
                        z3="-0.44138"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.84486"
                        y3="-4.04672"
                        z3="-0.48888"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0568"
                        y3="0.69667"
                        z3="0.00809"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77476"
                        y3="-0.25574"
                        z3="0.89626"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.10631"
                        y3="1.50787"
                        z3="0.82047"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7801"
                        y3="1.71698"
                        z3="-0.80023"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.86978"
                        y3="-1.06578"
                        z3="0.37355"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.43669"
                        y3="-0.39303"
                        z3="2.25235"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58943"
                        y3="-1.94567"
                        z3="1.28097"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.43185"
                        y3="-1.96275"
                        z3="-0.36481"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.65117"
                        y3="2.60885"
                        z3="1.59914"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.19713"
                        y3="2.38638"
                        z3="-1.90823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48768"
                        y3="1.19955"
                        z3="0.84558"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0824"
                        y3="2.09857"
                        z3="-0.39039"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.28278"
                        y3="-1.0606"
                        z3="-1.00403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.46492"
                        y3="-2.79593"
                        z3="-1.16434"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.14311"
                        y3="-1.26515"
                        z3="3.13422"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.20887"
                        y3="-2.02419"
                        z3="2.66088"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.67599"
                        y3="-2.74564"
                        z3="0.79158"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.54714"
                        y3="3.37177"
                        z3="2.37641"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.90712"
                        y3="3.38676"
                        z3="-2.60486"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.38795"
                        y3="1.96342"
                        z3="1.62568"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.79157"
                        y3="3.10685"
                        z3="-1.08109"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.33958"
                        y3="-1.85679"
                        z3="-1.45295"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.05138"
                        y3="-2.70576"
                        z3="-0.55085"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.92517"
                        y3="3.05181"
                        z3="2.39596"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.2103"
                        y3="3.7531"
                        z3="-2.19454"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.76079"
                        y3="-1.99948"
                        z3="-1.36084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.38949"
                        y3="0.19466"
                        z3="2.65974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.52438"
                        y3="-2.56211"
                        z3="-0.1874"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.8663"
                        y3="-1.64933"
                        z3="0.59951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.41049"
                        y3="2.87693"
                        z3="1.58933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.82112"
                        y3="2.12844"
                        z3="-2.22149"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.8813"
                        y3="0.38016"
                        z3="0.23862"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.54864"
                        y3="1.60203"
                        z3="0.46665"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.75167"
                        y3="-0.43159"
                        z3="-1.71896"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.06396"
                        y3="-3.0481"
                        z3="-2.16023"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.83816"
                        y3="-1.32471"
                        z3="4.18454"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.76568"
                        y3="-2.69283"
                        z3="3.32832"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.20551"
                        y3="-3.39542"
                        z3="1.49892"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.16998"
                        y3="4.21843"
                        z3="2.96142"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.44077"
                        y3="3.88556"
                        z3="-3.46197"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.45151"
                        y3="1.70003"
                        z3="1.62149"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.79878"
                        y3="3.38278"
                        z3="-0.74884"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.62574"
                        y3="-1.82744"
                        z3="-2.51009"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.88174"
                        y3="-3.32038"
                        z3="-0.9156"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.62404"
                        y3="3.64606"
                        z3="2.99545"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.76164"
                        y3="4.53227"
                        z3="-2.7327"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.21063"
                        y3="-4.83577"
                        z3="-0.61638"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.21027"
                        y3="-3.93702"
                        z3="0.45992"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.03573"
                        y3="-1.48739"
                        z3="-2.76362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a53" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C26H23NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.3486999999997</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/C26H23NO2S/c27-24(25(28)29)18-30-26(20-12-3-1-4-13-20,21-14-5-2-6-15-21)23-17-9-11-19-10-7-8-16-22(19)23/h1-17,24,28H,18,27H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,27,26,19,21,20,13,15,14,16,17,10,12,11,7,8,9,6,18,30,5,4,2,3,1/E:(1,2)(3,4,5,6)(12,13,14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,25.3,29.1/rA:53SOO1NCC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s6;s9;s1;s7;s8;s7;s8;s9;s4s12;s10;s11s19;s11;s13;s14;s15;s16;s17;s21s26;s22s24;s23s25;s2s3s18;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12539.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=000276200-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 16 16 14 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 2 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000230 0.000060 0.067030 0.020435</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.137465e-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">3031.9524271581</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H23NO2S</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="0.915951"
                                 y3="-0.272448"
                                 z3="-1.252059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.420202"
                                 y3="-1.283094"
                                 z3="-2.363184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.45849"
                                 y3="-0.610619"
                                 z3="-0.14131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.387639"
                                 y3="-3.442939"
                                 z3="-0.092383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.242578"
                                 y3="0.720198"
                                 z3="0.006443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.92858"
                                 y3="-0.321863"
                                 z3="0.918009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.599331"
                                 y3="1.753693"
                                 z3="0.808053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.21116"
                                 y3="1.523495"
                                 z3="-0.894326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.829682"
                                 y3="-1.347401"
                                 z3="0.403487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.638438"
                                 y3="-0.322436"
                                 z3="2.292034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.420024"
                                 y3="-2.296521"
                                 z3="1.334175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.612699"
                                 y3="-1.653764"
                                 z3="-0.150288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.087506"
                                 y3="2.790541"
                                 z3="1.500023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.706599"
                                 y3="2.230153"
                                 z3="-2.017558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.010845"
                                 y3="1.708808"
                                 z3="0.90544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.579916"
                                 y3="1.677843"
                                 z3="-0.559292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.168149"
                                 y3="-1.491492"
                                 z3="-0.986835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.818995"
                                 y3="-2.321705"
                                 z3="-0.856948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.215945"
                                 y3="-1.262821"
                                 z3="3.197284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.100094"
                                 y3="-2.23029"
                                 z3="2.730024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.316299"
                                 y3="-3.308865"
                                 z3="0.852599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.614218"
                                 y3="3.746315"
                                 z3="2.263598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.552428"
                                 y3="3.043319"
                                 z3="-2.800799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.716475"
                                 y3="2.666464"
                                 z3="1.671937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.426686"
                                 y3="2.499224"
                                 z3="-1.337063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.037898"
                                 y3="-2.492468"
                                 z3="-1.427119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.625929"
                                 y3="-3.410079"
                                 z3="-0.503316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.024855"
                                 y3="3.689099"
                                 z3="2.356024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.919289"
                                 y3="3.182566"
                                 z3="-2.464398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.955289"
                                 y3="-1.310099"
                                 z3="-1.051137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.045088"
                                 y3="0.428979"
                                 z3="2.694642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.822627"
                                 y3="-2.40092"
                                 z3="0.027934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.934312"
                                 y3="-1.214832"
                                 z3="0.809294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.178493"
                                 y3="2.856066"
                                 z3="1.432742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.355858"
                                 y3="2.149503"
                                 z3="-2.274806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.577259"
                                 y3="0.945878"
                                 z3="0.365203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.98912"
                                 y3="1.149238"
                                 z3="0.307648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.726516"
                                 y3="-0.813389"
                                 z3="-1.717578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.520609"
                                 y3="-2.695983"
                                 z3="-1.850453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.957464"
                                 y3="-1.209369"
                                 z3="4.260315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.557364"
                                 y3="-2.954547"
                                 z3="3.414818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.752205"
                                 y3="-4.00745"
                                 z3="1.577104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.060056"
                                 y3="4.537899"
                                 z3="2.780917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.143534"
                                 y3="3.574151"
                                 z3="-3.667946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.809164"
                                 y3="2.605153"
                                 z3="1.725052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.482537"
                                 y3="2.600576"
                                 z3="-1.061551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.272071"
                                 y3="-2.572434"
                                 z3="-2.49439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.310733"
                                 y3="-4.18644"
                                 z3="-0.861923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.572698"
                                 y3="4.433439"
                                 z3="2.944895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.576683"
                                 y3="3.816466"
                                 z3="-3.069965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.915632"
                                 y3="-4.341573"
                                 z3="-0.196131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.679521"
                                 y3="-3.217536"
                                 z3="0.861435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.18262"
                                 y3="-0.644919"
                                 z3="-2.43197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a53" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C26H23NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3486999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23NO2S/c27-24(25(28)29)18-30-26(20-12-3-1-4-13-20,21-14-5-2-6-15-21)23-17-9-11-19-10-7-8-16-22(19)23/h1-17,24,28H,18,27H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,27,26,19,21,20,13,15,14,16,17,10,12,11,7,8,9,6,18,30,5,4,2,3,1/E:(1,2)(3,4,5,6)(12,13,14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,25.3,29.1/rA:53SOO1NCC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s6;s9;s1;s7;s8;s7;s8;s9;s4s12;s10;s11s19;s11;s13;s14;s15;s16;s17;s21s26;s22s24;s23s25;s2s3s18;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1601637 0.1391488 0.1095690</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= 26565 NPrTT= 135119 LenC2= 22953 LenP2D= 69633.</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= 3.65D-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= 340 340 340 340 341 MxSgAt= 53 MxSgA2= 53.</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">-1605.66528160924</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.68457394860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019292339361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.97985678889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295282840285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1604.80461551201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.175241276879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.02811779777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.223502285767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14170441479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113586617013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14542788492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003723470135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14591792437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000490039444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14615333101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235406641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14617202661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018695603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14604767182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124354789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607103184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023360016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14606251786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008513973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607174129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009223425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607221395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607221673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607221689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607221692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.14607221691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1606.14607222</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.598826550602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.821540938517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.584615888540e+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=      399436 IEndB=      399436 NGot=   402653184 MDV=   402396059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402396059 LenY=   402270302</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</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= 402652296 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= 760000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 7.00D+02 9.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 1.77D+02 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 9.06D-01 8.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 3.97D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">121 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 1.19D-07 3.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 1.35D-11 2.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 5.76D-15 3.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 776 with 162 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 312.57 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">324.321 28.724 316.676 22.548 0.519 296.701</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">607.191 70.921 560.701 43.708 15.539 654.809</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">PT19182.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T14:42:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-88.07306 -18.81449 -18.76920 -13.99158 -10.03943 -9.96366 -9.96017 -9.92505 -9.92332 -9.92068 -9.91974 -9.91937 -9.91589 -9.90966 -9.90844 -9.90798 -9.90735 -9.90525 -9.90503 -9.90484 -9.90471 -9.90452 -9.90230 -9.90193 -9.90182 -9.90144 -9.89986 -9.89935 -9.89909 -9.89485 -7.67375 -5.69723 -5.69270 -5.68259 -1.02028 -0.93946 -0.82461 -0.80379 -0.78526 -0.76980 -0.75014 -0.73543 -0.70675 -0.69412 -0.67540 -0.67276 -0.66941 -0.66647 -0.65467 -0.64641 -0.61280 -0.57704 -0.56348 -0.55608 -0.54779 -0.53908 -0.53387 -0.53195 -0.52584 -0.49981 -0.48993 -0.46862 -0.46182 -0.45599 -0.44668 -0.44193 -0.43635 -0.42103 -0.41254 -0.41150 -0.40772 -0.40255 -0.39459 -0.39302 -0.38949 -0.38289 -0.37659 -0.37261 -0.37219 -0.36609 -0.36455 -0.36276 -0.35452 -0.34885 -0.34661 -0.33813 -0.33210 -0.32773 -0.31942 -0.31382 -0.30954 -0.30331 -0.30089 -0.29552 -0.29337 -0.28996 -0.28739 -0.27741 -0.27092 -0.25151 -0.23893 -0.22844 -0.22605 -0.22212 -0.22038 -0.20917 -0.19557 -0.19376 -0.18724</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.07755 -0.05571 -0.04830 -0.04478 -0.04092 -0.03172 -0.02915 -0.01819 0.00901 0.01821 0.03886 0.04802 0.07107 0.09150 0.09699 0.09782 0.10002 0.10486 0.10754 0.11291 0.11781 0.11901 0.12662 0.12861 0.13282 0.13517 0.13633 0.14129 0.14303 0.14533 0.14566 0.15078 0.15678 0.16192 0.16543 0.17060 0.17578 0.17612 0.18237 0.18602 0.18906 0.19221 0.20293 0.20968 0.21225 0.22380 0.22657 0.23076 0.23629 0.24072 0.24121 0.24755 0.24841 0.25281 0.25802 0.25975 0.26850 0.27188 0.27304 0.27692 0.28416 0.29285 0.29978 0.30618 0.31086 0.31535 0.31886 0.32407 0.32962 0.33217 0.33720 0.34078 0.34399 0.35020 0.35288 0.35451 0.35974 0.36152 0.36513 0.36959 0.37225 0.37616 0.37663 0.37864 0.38281 0.38449 0.39060 0.39390 0.40013 0.40152 0.40455 0.40820 0.41133 0.41626 0.42128 0.42245 0.42591 0.42970 0.43716 0.44239 0.44490 0.44786 0.45781 0.46085 0.46830 0.47139 0.47450 0.47631 0.47890 0.48126 0.49499 0.49922 0.50170 0.51071 0.52080 0.52515 0.52833 0.53886 0.55645 0.56869 0.57073 0.57342 0.58751 0.59574 0.60089 0.60537 0.61061 0.61802 0.61918 0.62485 0.62630 0.63071 0.64223 0.64455 0.64709 0.64984 0.65849 0.66880 0.67724 0.68267 0.68798 0.69913 0.70509 0.71130 0.72406 0.72595 0.73684 0.75277 0.76481 0.77381 0.78704 0.79467 0.81194 0.81446 0.82805 0.83343 0.85674 0.87509 0.89174 0.90395 0.91198 0.92041 0.93322 0.94539 0.94662 0.94849 0.95399 0.96112 0.96501 0.97784 0.98101 0.98399 0.98756 1.00863 1.01688 1.02640 1.03041 1.04291 1.04903 1.06160 1.07497 1.09430 1.10582 1.11631 1.13670 1.14747 1.15813 1.16640 1.18741 1.19859 1.21322 1.22200 1.23853 1.25593 1.26120 1.28835 1.30271 1.32057 1.34066 1.35856 1.36342 1.39611 1.39925 1.44021 1.47165 1.50535 1.52111 1.53464 1.55223 1.65017 1.71765 5.22107 5.27420 5.38514 7.54030 22.28536 22.38383 22.39246 22.40639 22.47668 22.55685 22.56003 22.56434 22.57720 22.57792 22.59403 22.59979 22.62289 22.64560 22.66024 22.67711 22.69002 22.69251 22.70881 22.71084 22.75226 22.76640 22.77876 22.78733 22.80137 22.80786 31.45967 41.44893 41.54284 191.79231</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">S O O N C C C C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">0.162928 -0.399444 -0.254511 -0.583920 -0.624607 0.386004 0.472334 0.472288 0.133681 -0.378194 0.381590 -0.663200 -0.352148 -0.354918 -0.399787 -0.401931 -0.331014 -0.187518 -0.283201 -0.482924 -0.448642 -0.256207 -0.242016 -0.261781 -0.249049 -0.285472 -0.250316 -0.248062 -0.245580 0.231431 0.267348 0.290174 0.279373 0.257268 0.251201 0.280792 0.270539 0.292896 0.260099 0.230046 0.240573 0.238303 0.225635 0.224660 0.235006 0.226875 0.230449 0.229174 0.226117 0.227619 0.292466 0.290772 0.376803</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N C C C C C C 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="30">0.162928 -0.022641 -0.254511 -0.000682 -0.624607 0.386004 0.472334 0.472288 0.133681 -0.110846 0.381590 -0.093654 -0.094881 -0.103718 -0.118995 -0.131392 -0.038118 0.072582 -0.053155 -0.242351 -0.210339 -0.030572 -0.017355 -0.026775 -0.022175 -0.055023 -0.021142 -0.021945 -0.017961 0.231431</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.29889335e-01 -5.25995880e-01 3.29030519e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24320811e+02 2.87238043e+01 3.16675928e+02 2.25481551e+01 5.19445368e-01 2.96700798e+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">-15.8534 -5.3866 0.0005 0.0011 0.0015 7.3348 10.9496 32.2077 33.5004</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">-11.1886 32.2038 33.4870 44.0906 49.1465 51.0432 55.3580 66.9845 70.1621 76.9994 95.3407 138.6735 147.2295 169.2697 184.7084 186.4932 211.8737 217.4680 239.0530 251.9185 264.5556 270.1802 273.1946 279.5829 303.0088 316.6660 375.1601 403.6174 404.8537 418.1792 429.1564 448.2169 471.3064 486.7941 497.6564 504.5702 518.1085 530.0259 556.9967 588.7715 612.4748 614.7460 620.1131 620.7266 623.3903 641.1992 664.7572 693.7655 704.1575 707.7383 725.9410 736.9155 744.2780 755.9882 760.7645 778.0073 786.7520 793.3694 804.8049 821.9876 855.4728 858.1501 875.7665 885.9920 892.8200 919.8879 930.8291 935.2753 936.9350 962.3053 980.0210 984.0689 987.3947 988.7154 990.6518 993.0735 996.2599 996.9788 1015.7238 1023.1612 1030.0083 1031.2853 1042.1230 1071.4976 1081.4430 1086.8314 1088.1909 1093.8072 1109.5063 1147.6084 1161.5924 1170.9741 1172.9768 1173.6699 1175.8494 1181.8339 1192.6817 1196.4139 1198.6332 1231.3109 1236.8319 1244.2617 1264.6443 1278.4051 1315.2095 1321.5618 1334.1294 1360.8394 1372.9939 1375.5864 1393.6466 1400.8448 1409.6016 1427.4894 1433.7600 1436.3680 1439.5135 1453.9852 1476.7431 1479.7493 1514.7148 1580.4368 1585.4546 1587.8875 1598.9542 1604.1969 1608.7207 1614.2683 1628.7575 1661.7342 3025.8705 3065.6628 3107.0093 3119.7619 3122.1181 3122.7802 3122.9506 3128.4428 3134.7511 3135.2889 3140.9393 3147.0807 3147.6502 3150.4153 3156.8001 3159.8589 3164.1721 3171.6201 3175.1604 3193.5081 3495.5587 3498.7474 3637.2459</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">4.6384 6.1779 5.3902 5.2831 4.8419 6.2442 4.9889 4.5334 4.4640 4.8860 5.8562 4.9118 3.6934 5.0145 4.4498 4.9613 1.7627 3.6185 4.6301 3.9324 4.0782 4.8098 4.2279 2.4261 4.6615 5.6241 8.3405 2.8467 2.8850 4.2960 3.2455 2.2176 3.3171 4.0684 3.6824 2.1961 6.3071 4.7878 3.4815 3.1891 5.6810 6.2815 2.6200 1.8163 5.4029 4.8337 4.8089 4.6493 1.9142 1.6889 4.3253 1.6621 1.9074 2.3538 2.9865 2.9664 4.7521 2.2138 1.9574 1.9928 1.2484 1.2500 2.3151 3.7055 3.1270 1.4939 1.4263 1.5809 1.5961 1.3947 1.4143 1.4338 1.3678 5.4097 4.8742 1.3703 1.3330 1.3117 4.9533 4.7648 2.4663 2.2673 2.4034 2.0595 1.5020 1.9937 1.7279 1.7366 1.8701 1.6080 2.0322 1.1429 1.1279 1.4531 1.4071 1.3619 1.9349 1.1391 1.1213 2.2924 1.7862 1.3268 1.4984 1.7107 1.3607 1.3660 1.2836 2.4156 6.7669 6.5232 1.7292 2.8044 4.4644 2.1976 2.2771 1.1218 2.3743 2.2366 2.1295 2.1533 3.6625 6.7247 5.9180 6.1984 5.4158 5.9131 5.9097 1.3080 6.3375 3.7835 1.0562 1.0867 1.1082 1.0867 1.0847 1.0848 1.0864 1.0877 1.0885 1.0907 1.0925 1.0942 1.0940 1.0954 1.0982 1.0982 1.1014 1.0943 1.0952 1.0937 1.0444 1.0637 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0003 0.0038 0.0036 0.0061 0.0069 0.0096 0.0090 0.0120 0.0129 0.0171 0.0314 0.0557 0.0472 0.0847 0.0894 0.1017 0.0466 0.1008 0.1559 0.1470 0.1682 0.2069 0.1859 0.1117 0.2522 0.3323 0.6916 0.2732 0.2786 0.4426 0.3522 0.2625 0.4341 0.5680 0.5373 0.3294 0.9975 0.7925 0.6364 0.6513 1.2556 1.3986 0.5936 0.4123 1.2371 1.1709 1.2521 1.3184 0.5592 0.4984 1.3430 0.5318 0.6225 0.7926 1.0184 1.0579 1.7331 0.8210 0.7470 0.7933 0.5383 0.5424 1.0462 1.7138 1.4686 0.7448 0.7281 0.8147 0.8255 0.7610 0.8003 0.8181 0.7857 3.1158 2.8183 0.7962 0.7795 0.7682 3.0109 2.9389 1.5416 1.4207 1.5379 1.3931 1.0350 1.3875 1.2056 1.2241 1.3563 1.2477 1.6156 0.9233 0.9143 1.1794 1.1462 1.1207 1.6216 0.9607 0.9492 2.0478 1.6099 1.2103 1.4119 1.6473 1.3868 1.4056 1.3461 2.6357 7.5159 7.2726 1.9789 3.2424 5.2265 2.6385 2.7579 1.3636 2.8988 2.7859 2.7362 2.7780 4.9509 9.8964 8.7647 9.2081 8.1581 8.9657 9.0111 2.0083 9.9055 6.1556 5.6979 6.0174 6.3033 6.2314 6.2295 6.2329 6.2428 6.2722 6.3022 6.3168 6.3501 6.3848 6.3864 6.4057 6.4482 6.4603 6.4968 6.4856 6.5052 6.5717 7.5187 7.6720 8.5790</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="153">0.2587 0.2985 1.2046 2.2942 0.8009 2.4196 0.5391 0.5176 2.4284 1.0176 1.3600 0.5068 0.9455 1.3501 1.7924 0.4463 43.2399 11.1703 0.1916 8.6310 0.4895 2.5061 5.2761 26.8533 0.3326 0.7947 5.4488 0.3276 0.3786 4.0079 6.1748 53.3025 0.2307 5.1786 46.4393 251.2207 14.2825 1.4562 20.1070 11.3685 1.9725 0.6011 67.7376 144.4879 4.0265 5.6085 3.0326 7.9087 34.7350 59.1996 60.4209 29.6656 20.4490 37.5848 3.4693 9.0611 3.3103 67.9090 70.7140 0.7408 1.0853 0.3471 0.9270 3.2394 2.4971 5.6142 3.0302 1.7128 1.2006 4.4004 1.0229 0.3778 0.7892 2.0713 0.5758 0.4744 0.3567 0.3242 8.7245 156.9414 17.4020 18.2728 4.1057 96.9503 57.4724 2.8147 3.0057 13.2963 8.7883 0.7824 5.0055 0.8754 2.0428 6.3412 0.8675 0.6802 2.0845 4.0168 3.7554 9.0482 4.1572 3.4012 5.9767 1.5355 4.9463 3.5370 4.9620 11.3327 1.6363 0.2984 16.7969 9.0006 2.6844 16.3003 13.6133 12.3590 4.5610 0.2174 21.0339 22.0027 11.8146 3.7987 0.6367 0.1887 4.7272 2.8661 9.1705 94.2046 1.6266 132.6267 10.9734 5.6227 8.4977 1.0157 2.5741 0.4499 3.4977 2.3172 10.0193 16.1738 18.5071 27.7983 27.6510 29.4586 40.8333 25.0116 26.6729 7.3254 9.4841 4.2006 13.8245 24.1539 10.3520</array>
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                        y3="4.21843"
                        z3="2.961417"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.440774"
                        y3="3.885559"
                        z3="-3.461973"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.451511"
                        y3="1.700034"
                        z3="1.621493"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.798783"
                        y3="3.382782"
                        z3="-0.748843"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.625741"
                        y3="-1.827436"
                        z3="-2.510086"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.881737"
                        y3="-3.320378"
                        z3="-0.915602"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.624037"
                        y3="3.646059"
                        z3="2.995454"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.761644"
                        y3="4.532273"
                        z3="-2.732703"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.210635"
                        y3="-4.835772"
                        z3="-0.616376"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.210271"
                        y3="-3.937023"
                        z3="0.459919"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.035731"
                        y3="-1.487392"
                        z3="-2.763616"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a53" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.3486999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23NO2S/c27-24(25(28)29)18-30-26(20-12-3-1-4-13-20,21-14-5-2-6-15-21)23-17-9-11-19-10-7-8-16-22(19)23/h1-17,24,28H,18,27H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,24,23,25,27,26,19,21,20,13,15,14,16,17,10,12,11,7,8,9,6,18,30,5,4,2,3,1/E:(1,2)(3,4,5,6)(12,13,14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,25.3,29.1/rA:53SOO1NCC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s6;s9;s1;s7;s8;s7;s8;s9;s4s12;s10;s11s19;s11;s13;s14;s15;s16;s17;s21s26;s22s24;s23s25;s2s3s18;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
