<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.08043"
                        y3="2.56618"
                        z3="-1.4041"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.24088"
                        y3="-1.06564"
                        z3="0.70689"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.08218"
                        y3="2.40701"
                        z3="-2.43247"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0995"
                        y3="3.61965"
                        z3="-1.52218"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.18546"
                        y3="1.06317"
                        z3="-1.34942"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.84603"
                        y3="-0.18571"
                        z3="-1.61243"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13139"
                        y3="1.01856"
                        z3="-0.77591"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70359"
                        y3="-1.26316"
                        z3="-0.75714"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.47013"
                        y3="0.05922"
                        z3="0.16094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32812"
                        y3="-2.51817"
                        z3="-1.02104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.78256"
                        y3="-0.01855"
                        z3="0.71429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.64667"
                        y3="-0.31584"
                        z3="-2.79378"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1110"
                        y3="1.97326"
                        z3="-1.2032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.13811"
                        y3="-2.62994"
                        z3="-2.18454"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.74102"
                        y3="0.94647"
                        z3="0.29907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.82688"
                        y3="2.62209"
                        z3="0.14413"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.27684"
                        y3="-1.50271"
                        z3="-3.0572"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.37113"
                        y3="1.93564"
                        z3="-0.66848"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.18096"
                        y3="-3.65885"
                        z3="-0.1698"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.17212"
                        y3="-1.01386"
                        z3="1.66561"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.79438"
                        y3="-3.8684"
                        z3="-2.46666"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.0597"
                        y3="0.90828"
                        z3="0.85015"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.16239"
                        y3="3.22499"
                        z3="1.21838"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.09582"
                        y3="2.06074"
                        z3="0.32822"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.8218"
                        y3="-4.83637"
                        z3="-0.46802"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.4472"
                        y3="-1.02696"
                        z3="2.17569"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.64181"
                        y3="-4.94405"
                        z3="-1.62768"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.40328"
                        y3="-0.05323"
                        z3="1.76757"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.76557"
                        y3="3.26404"
                        z3="2.47837"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.69958"
                        y3="2.09936"
                        z3="1.58785"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.03238"
                        y3="2.69854"
                        z3="2.66232"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.75707"
                        y3="0.54132"
                        z3="-3.46973"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.83741"
                        y3="2.73485"
                        z3="-1.94353"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.89501"
                        y3="-1.60891"
                        z3="-3.95027"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.12139"
                        y3="2.66385"
                        z3="-0.98121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.54728"
                        y3="-3.58984"
                        z3="0.71572"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.45029"
                        y3="-1.7702"
                        z3="1.97753"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.41438"
                        y3="-3.93925"
                        z3="-3.35948"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.78293"
                        y3="1.65549"
                        z3="0.52586"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.17261"
                        y3="3.67278"
                        z3="1.07417"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.6212"
                        y3="1.5961"
                        z3="-0.5139"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.71082"
                        y3="-5.70761"
                        z3="0.17656"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.7482"
                        y3="-1.7842"
                        z3="2.89878"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.13783"
                        y3="-5.89074"
                        z3="-1.83441"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.40475"
                        y3="-0.08978"
                        z3="2.19263"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.24802"
                        y3="3.73081"
                        z3="3.31556"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.68603"
                        y3="1.66054"
                        z3="1.73262"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.50163"
                        y3="2.72476"
                        z3="3.64709"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
               </bondArray>
               <formula concise="C26H17NO2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.41369999999966</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/C26H17NO2S2/c28-31(29,20-10-2-1-3-11-20)27-23-16-14-18-8-4-6-12-21(18)25(23)30-26-22-13-7-5-9-19(22)15-17-24(26)27/h1-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,27,28,25,26,21,22,23,24,19,20,17,18,12,13,14,15,16,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:48SSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/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-25126.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=000255518.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 5 16 8 9 6 7 8 12 9 13 10 11 14 19 15 20 17 32 18 33 17 21 18 22 23 24 34 35 25 36 26 37 27 38 28 39 29 40 30 41 27 42 28 43 44 45 31 46 31 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4444 1.4443 1.7501 1.7197 1.7534 1.7534 1.4371 1.437 1.383 1.433 1.383 1.4331 1.4264 1.4264 1.4221 1.4309 1.4221 1.4309 1.3694 1.0972 1.3694 1.0968 1.4323 1.4297 1.4323 1.4297 1.3997 1.3997 1.0913 1.0913 1.3734 1.0911 1.3734 1.0911 1.3727 1.0893 1.3727 1.0893 1.3975 1.0959 1.3974 1.0959 1.4244 1.0894 1.4244 1.0894 1.0886 1.0886 1.3994 1.0893 1.3995 1.0893 1.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">3 3 3 4 4 5 8 1 1 6 5 5 8 5 5 9 2 2 6 2 2 7 8 8 14 9 9 15 6 6 17 7 7 18 10 10 17 11 11 18 1 1 23 12 12 14 13 13 15 10 10 25 11 11 26 14 14 27 15 15 28 16 16 29 16 16 30 19 19 27 20 20 28 21 21 25 22 22 26 23 23 31 24 24 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">4 5 16 5 16 16 9 6 7 7 8 12 12 9 13 13 6 10 10 7 11 11 14 19 19 15 20 20 17 32 32 18 33 33 17 21 21 18 22 22 23 24 24 14 34 34 15 35 35 25 36 36 26 37 37 27 38 38 28 39 39 29 40 40 30 41 41 27 42 42 28 43 43 25 44 44 26 45 45 31 46 46 31 47 47 30 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">119.5511 106.3945 110.0916 106.3586 110.1636 102.8123 100.9481 120.3675 120.5132 117.8585 121.0981 119.1173 119.777 121.0862 119.1265 119.779 118.9524 119.3028 121.7304 118.9604 119.2931 121.7316 118.0276 123.1129 118.8589 118.0252 123.1152 118.859 119.6299 119.5485 120.8172 119.6237 119.5601 120.8096 119.4594 119.405 121.1348 119.4613 119.4046 121.1334 119.9286 119.9257 120.1454 121.3559 120.1614 118.4812 121.3591 120.1586 118.4811 120.4199 119.4808 120.097 120.42 119.4826 120.0951 120.476 118.6424 120.8815 120.477 118.6408 120.8821 119.9424 120.2511 119.8054 119.945 120.2361 119.8178 120.6798 120.641 118.679 120.68 120.6412 118.6786 120.1567 120.9821 118.8609 120.1556 120.9821 118.8619 119.8635 119.9893 120.1469 119.8617 119.9956 120.1424 120.2414 119.8808 119.8778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">3 3 4 4 16 16 3 3 4 4 5 5 9 9 8 8 1 1 7 7 1 1 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 2 2 6 6 2 2 7 7 8 8 19 19 8 8 14 14 9 9 20 20 9 9 15 15 6 6 32 32 7 7 33 33 10 10 21 21 10 10 17 17 11 11 22 22 11 11 18 18 1 1 24 24 1 1 23 23 10 10 36 36 11 11 37 37 14 14 38 38 15 15 39 39 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 43 23 23 46 46 24 24 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">5 5 5 5 5 5 16 16 16 16 16 16 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">6 7 6 7 6 7 23 24 23 24 23 24 6 10 7 11 8 12 8 12 9 13 9 13 2 10 2 10 17 32 17 32 2 11 2 11 18 33 18 33 14 19 14 19 15 20 15 20 17 21 17 21 25 36 25 36 18 22 18 22 26 37 26 37 14 34 14 34 15 35 15 35 12 34 12 34 27 38 27 38 13 35 13 35 28 39 28 39 29 40 29 40 30 41 30 41 27 42 27 42 28 43 28 43 25 44 25 44 26 45 26 45 31 46 31 46 31 47 31 47 21 44 21 44 22 45 22 45 30 48 30 48 29 48 29 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-33.835 159.264 -162.3085 30.7905 81.8952 -85.0059 -157.4645 22.7404 -23.5358 156.6691 89.4939 -90.3012 -34.0173 147.3415 34.098 -147.2861 -130.5112 50.4976 36.7304 -142.2608 130.5813 -50.4685 -36.6408 142.3094 2.8571 -178.5361 -178.1583 0.4485 179.7629 -0.9919 0.7581 -179.9967 -3.012 178.4073 178.0445 -0.5362 -179.6619 1.2652 -0.6977 -179.7706 177.1509 -2.5737 -1.4511 178.8243 -177.0839 2.647 1.4922 -178.7769 1.2714 -179.0584 -178.992 0.6781 179.1585 -1.3879 -0.5639 178.8897 -1.2397 179.0651 179.0176 -0.6775 -179.168 1.3813 0.5608 -178.8899 -0.9203 179.5203 179.8442 0.2849 0.9327 -179.4715 179.9937 -0.4105 -0.1101 179.4564 -179.7744 -0.2079 -0.2867 179.8038 179.3778 -0.5318 0.0517 -179.5507 179.7414 0.1391 0.2884 -179.7936 -179.4015 0.5165 -179.6472 0.7416 0.1474 -179.4638 179.6448 -0.7428 -0.1498 179.4626 0.0492 179.8866 -179.401 0.4364 -0.046 -179.8861 179.4013 -0.4388 -0.2336 179.9849 179.6739 -0.1075 0.2319 -179.9817 -179.6843 0.1022 0.066 179.8435 179.679 -0.5435 -0.0613 -179.8465 -179.6754 0.5394 0.3573 -179.8566 -179.4832 0.3029 -0.358 179.8511 179.4852 -0.3058 -0.2778 179.7162 179.945 -0.0609 0.2755 -179.7186 -179.9396 0.0663</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">287</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 26106 NPrTT= 133055 LenC2= 21831 LenP2D= 65649.</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= 360 RedAO= T EigKep= 2.39D-04 NBF= 360</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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 21 out of a maximum of 287</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="138">0.00323 0.00412 0.00916 0.01189 0.01406 0.01610 0.01696 0.01707 0.01714 0.01721 0.01731 0.01752 0.01772 0.01801 0.01844 0.01887 0.01921 0.01943 0.01944 0.01982 0.01994 0.02029 0.02040 0.02069 0.02075 0.02092 0.02098 0.02101 0.02102 0.02107 0.02110 0.02113 0.02113 0.02122 0.02123 0.02152 0.02163 0.02163 0.02186 0.02267 0.02268 0.02382 0.02663 0.03213 0.05082 0.05808 0.09674 0.15734 0.15884 0.15936 0.15991 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16022 0.16031 0.17975 0.19299 0.20093 0.21152 0.21988 0.22000 0.22007 0.22013 0.22383 0.22465 0.22701 0.22926 0.23152 0.23923 0.24345 0.24592 0.24630 0.24941 0.24945 0.25003 0.25490 0.26260 0.26570 0.29826 0.29963 0.34088 0.34139 0.34158 0.34312 0.34660 0.34670 0.34684 0.34692 0.34699 0.34878 0.34883 0.34892 0.34893 0.34895 0.34919 0.34979 0.35030 0.37016 0.37151 0.38304 0.38828 0.38995 0.39174 0.39520 0.39720 0.39954 0.40630 0.40923 0.41180 0.41215 0.41529 0.41708 0.41810 0.41887 0.44105 0.44847 0.45695 0.45810 0.45857 0.46530 0.47967 0.48438 0.48443 0.49602 0.49840 0.49884 0.51898 0.64328 0.94622</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.75296202D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00236045 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000223 0.00000214 0.00000214</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">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 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 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</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">0.000118 0.000010 0.009819 0.002360</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.079225e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 5 16 8 9 6 7 8 12 9 13 10 11 14 19 15 20 17 32 18 33 17 21 18 22 23 24 34 35 25 36 26 37 27 38 28 39 29 40 30 41 27 42 28 43 44 45 31 46 31 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.6662 1.6673 2.6872 1.9145 1.8152 1.8151 1.387 1.3867 1.4285 1.4491 1.4288 1.4491 1.4381 1.4379 1.4506 1.4357 1.4507 1.4358 1.3825 1.0937 1.3825 1.0933 1.4396 1.4289 1.4393 1.429 1.4056 1.4055 1.0954 1.0953 1.3972 1.0957 1.3971 1.0957 1.3987 1.096 1.3986 1.096 1.415 1.095 1.415 1.095 1.4286 1.095 1.4287 1.095 1.0951 1.0951 1.4153 1.0955 1.4153 1.0955 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">3 3 3 4 4 5 8 1 1 6 5 5 8 5 5 9 2 2 6 2 2 7 8 8 14 9 9 15 6 6 17 7 7 18 10 10 17 11 11 18 1 1 23 12 12 14 13 13 15 10 10 25 11 11 26 14 14 27 15 15 28 16 16 29 16 16 30 19 19 27 20 20 28 21 21 25 22 22 26 23 23 31 24 24 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">4 5 16 5 16 16 9 6 7 7 8 12 12 9 13 13 6 10 10 7 11 11 14 19 19 15 20 20 17 32 32 18 33 33 17 21 21 18 22 22 23 24 24 14 34 34 15 35 35 25 36 36 26 37 37 27 38 38 28 39 39 29 40 40 30 41 41 27 42 42 28 43 43 25 44 44 26 45 45 31 46 46 31 47 47 30 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">119.0407 100.0219 103.178 99.8942 103.1443 133.3945 102.4055 107.4329 107.2647 122.7283 126.5564 115.0706 118.3674 126.5863 115.0523 118.3571 120.7782 117.4883 121.7335 120.7551 117.5165 121.7284 118.1203 123.3272 118.5521 118.1229 123.3234 118.5532 120.9378 116.4911 122.5477 120.9514 116.503 122.52 119.6004 119.1402 121.2594 119.6101 119.132 121.2578 118.2875 118.3097 123.4015 121.23 120.0376 118.7324 121.2215 120.0158 118.7627 120.9493 119.8231 119.2272 120.952 119.8098 119.2379 121.07 118.5815 120.3484 121.0731 118.5733 120.3535 117.9265 120.0834 121.9556 117.9118 120.0737 121.9785 120.3759 119.9111 119.7127 120.3714 119.9188 119.7096 119.912 120.3078 119.7802 119.9176 120.307 119.7753 120.1678 119.6503 120.1807 120.185 119.645 120.1688 120.4048 119.7963 119.7961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">3 3 4 4 16 16 3 3 4 4 5 5 9 9 8 8 1 1 7 7 1 1 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 2 2 6 6 2 2 7 7 8 8 19 19 8 8 14 14 9 9 20 20 9 9 15 15 6 6 32 32 7 7 33 33 10 10 21 21 10 10 17 17 11 11 22 22 11 11 18 18 1 1 24 24 1 1 23 23 10 10 36 36 11 11 37 37 14 14 38 38 15 15 39 39 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 43 23 23 46 46 24 24 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">5 5 5 5 5 5 16 16 16 16 16 16 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">6 7 6 7 6 7 23 24 23 24 23 24 6 10 7 11 8 12 8 12 9 13 9 13 2 10 2 10 17 32 17 32 2 11 2 11 18 33 18 33 14 19 14 19 15 20 15 20 17 21 17 21 25 36 25 36 18 22 18 22 26 37 26 37 14 34 14 34 15 35 15 35 12 34 12 34 27 38 27 38 13 35 13 35 28 39 28 39 29 40 29 40 30 41 30 41 27 42 27 42 28 43 28 43 25 44 25 44 26 45 26 45 31 46 31 46 31 47 31 47 21 44 21 44 22 45 22 45 30 48 30 48 29 48 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-53.1913 173.0983 -175.2792 51.0104 65.8661 -67.8443 -153.119 27.2778 -28.602 151.7948 89.019 -90.5842 -4.3054 175.6815 4.1848 -175.8019 -123.2572 57.6223 1.604 -177.5165 123.1837 -57.5891 -1.7529 177.4743 2.0068 -177.9796 -178.8986 1.115 178.8526 -2.8627 -0.3445 177.9402 -1.7373 178.2488 179.0582 -0.9556 -179.0848 2.7126 0.2101 -177.9925 178.9657 -0.8038 -1.0475 179.183 -179.0263 0.7184 0.9871 -179.2681 0.2206 -179.8364 -179.9986 -0.0556 179.612 -0.6136 -0.1566 179.6178 -0.2866 179.7955 179.9562 0.0383 -179.5606 0.6234 0.1831 -179.6328 -0.4674 179.5916 -178.6461 1.4129 0.4779 -179.5644 178.5702 -1.472 0.5282 -179.53 -179.4136 0.5282 0.2238 -179.8954 -179.8341 0.0467 -0.4367 179.605 179.4794 -0.4789 -0.2373 179.8665 179.8462 -0.05 -179.4608 2.6314 0.1207 -177.7871 179.4683 -2.6714 -0.1131 177.7472 0.2049 -179.9872 -179.5708 0.2371 -0.2102 179.973 179.6068 -0.21 -0.1802 179.8666 179.9411 -0.0122 0.2156 -179.8441 -179.8901 0.0503 0.2201 -179.3848 178.0864 -1.5185 -0.2353 179.3611 -178.0524 1.5441 -0.0359 179.9176 -179.8442 0.1093 0.0099 -179.9308 179.8271 -0.1135 -0.5658 -179.9636 179.0369 -0.3609 0.5737 179.9715 -179.0206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.080431"
                                 y3="2.566183"
                                 z3="-1.404098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.240882"
                                 y3="-1.065637"
                                 z3="0.706893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.082179"
                                 y3="2.407005"
                                 z3="-2.432468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.0995"
                                 y3="3.61965"
                                 z3="-1.522183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.185457"
                                 y3="1.063167"
                                 z3="-1.349424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.846034"
                                 y3="-0.185714"
                                 z3="-1.612432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.13139"
                                 y3="1.018558"
                                 z3="-0.775912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.703591"
                                 y3="-1.263163"
                                 z3="-0.757135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.47013"
                                 y3="0.059217"
                                 z3="0.160943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.328119"
                                 y3="-2.518166"
                                 z3="-1.021039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.782561"
                                 y3="-0.018547"
                                 z3="0.714285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.646672"
                                 y3="-0.315835"
                                 z3="-2.79378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.110999"
                                 y3="1.973258"
                                 z3="-1.2032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.138109"
                                 y3="-2.629938"
                                 z3="-2.184545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.741019"
                                 y3="0.946469"
                                 z3="0.299069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.826877"
                                 y3="2.622087"
                                 z3="0.144126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.276844"
                                 y3="-1.502709"
                                 z3="-3.057199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.371125"
                                 y3="1.935636"
                                 z3="-0.668482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.180959"
                                 y3="-3.65885"
                                 z3="-0.169802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.172121"
                                 y3="-1.013856"
                                 z3="1.665608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.794377"
                                 y3="-3.868402"
                                 z3="-2.466664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.059696"
                                 y3="0.908278"
                                 z3="0.850151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.162391"
                                 y3="3.22499"
                                 z3="1.218381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.095824"
                                 y3="2.06074"
                                 z3="0.328219">
                              <property dictRef="g:atomicType">
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                                 x3="-1.8218"
                                 y3="-4.836371"
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                           </atom>
                           <atom elementType="C"
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                                 id="a27"
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                           <atom elementType="C"
                                 id="a28"
                                 x3="5.403279"
                                 y3="-0.053232"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.76557"
                                 y3="3.264041"
                                 z3="2.478369">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.699583"
                                 y3="2.09936"
                                 z3="1.587846">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.03238"
                                 y3="2.698537"
                                 z3="2.662315">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.757072"
                                 y3="0.541318"
                                 z3="-3.469726">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 y3="2.734847"
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                           <atom elementType="H"
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                           </atom>
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                                 id="a47"
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                                 z3="1.73262">
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                                 id="a48"
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                                 y3="2.724763"
                                 z3="3.647085">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C26H17NO2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.41369999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H17NO2S2/c28-31(29,20-10-2-1-3-11-20)27-23-16-14-18-8-4-6-12-21(18)25(23)30-26-22-13-7-5-9-19(22)15-17-24(26)27/h1-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,29,30,27,28,25,26,21,22,23,24,19,20,17,18,12,13,14,15,16,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)(25,26)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:48SSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.420768 10.916411 2.146089 7.961133 9.552118 9.130287 8.605684 4.778084 10.295573 2.459430 8.223208 4.994921 11.444978 0.000000 2.861910 4.770587 4.188696 2.597928 3.561472 4.749668 3.488286 5.291427 4.073137 6.637241 4.742201 5.748304 3.645501 7.362522 4.832190 2.169229 6.948508 4.314230 7.504472 5.788058 8.733881 5.921967 1.095894 3.420573 8.803631 6.681591 9.361989 6.741997 2.162490 3.896033 3.413158 5.741395 3.745186 7.781568 4.866309 7.281110 6.109154 9.386662 6.311784 0.000000 2.861646 4.846731 2.589800 4.184945 3.575812 3.476083 4.794714 4.092304 5.360878 4.737357 6.717412 3.571008 5.785798 4.780165 7.435399 2.169156 4.228269 7.002268 5.804104 7.596793 5.861541 8.814285 3.420498 1.095933 6.679563 8.900193 6.706209 9.453389 3.896030 2.162578 3.413269 3.650266 5.756473 4.754795 7.829821 6.152626 7.375779 6.227375 9.461623 4.327511 0.000000 8.446987 5.063430 8.531823 9.616649 7.106253 5.868538 7.363880 4.651821 6.585970 3.428307 7.269461 6.156163 8.689408 3.902500 8.603158 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1553525 0.1292275 0.0922946</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 z3="3.443948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.250885"
                                 y3="2.555232"
                                 z3="1.867322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.123737"
                                 y3="3.838848"
                                 z3="3.706806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C26H17NO2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.41369999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12NS.C6H5O2S/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17;7-9(8)6-4-2-1-3-5-6/h1-12H;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,19,20,17,18,12,13,14,15,10,11,6,7,8,9,5,2;31,29,30,23,24,16,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:48S3SO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.266505 0.000000 1.666222 6.119270 0.000000 1.667270 6.092712 2.872835 0.000000 2.687237 3.214882 3.399403 3.397167 0.000000 3.373160 2.826610 3.654055 4.501994 1.386987 0.000000 3.369864 2.826378 4.499263 3.629656 1.386682 2.434403 0.000000 4.513976 1.815235 4.913414 5.661767 2.514904 1.428545 2.987803 0.000000 4.510037 1.815089 5.669483 4.878849 2.515196 2.988453 1.428805 2.829359 0.000000 5.543562 2.788011 5.630064 6.863669 3.811474 2.503982 4.422154 1.438091 4.184620 0.000000 5.535822 2.788154 6.864166 5.583203 3.811436 4.422710 2.504001 4.184762 1.437925 5.458400 0.000000 3.544862 4.160821 3.127189 4.846089 2.393123 1.449124 3.702682 2.471405 4.427656 2.874022 5.856097 0.000000 3.539087 4.160572 4.825008 3.096859 2.392593 3.702522 1.449087 4.426908 2.471464 5.855397 2.873817 4.768871 0.000000 5.619587 4.136280 5.272414 7.060776 4.255426 2.873961 5.205998 2.477633 5.295372 1.450568 6.660211 2.459193 6.554329 0.000000 5.609361 4.136443 7.047712 5.220837 4.255094 5.206317 2.873922 5.295287 2.477625 6.660061 1.450685 6.554789 2.458847 7.740930 0.000000 1.914517 6.018842 2.810011 2.810146 4.237416 4.658366 4.667290 5.459177 5.466104 6.321567 6.330995 4.849406 4.866843 6.439335 6.453711 0.000000 4.720195 4.654485 4.091724 6.141511 3.675964 2.463993 4.887185 2.839520 5.363683 2.497917 6.795877 1.382514 6.066778 1.439607 7.662747 5.744478 0.000000 4.711184 4.654530 6.118738 4.047010 3.675632 4.887351 2.464147 5.363324 2.839683 6.795491 2.497881 6.067074 1.382538 7.662564 1.439306 5.763456 7.317501 0.000000 6.804544 3.092206 6.995658 8.098041 5.041436 3.834051 5.397994 2.529443 4.814621 1.435700 5.868735 4.308710 6.844677 2.481159 7.216488 7.396414 3.797972 7.604692 0.000000 6.796585 3.092627 8.104669 6.945676 5.041660 5.398892 3.834184 4.815275 2.529326 5.869205 1.435785 6.845757 4.308585 7.217055 2.481347 7.403097 7.605503 3.797943 5.932776 0.000000 6.915529 5.268187 6.418410 8.412084 5.683738 4.302812 6.615505 3.782586 6.607419 2.482821 7.923888 3.764952 7.977433 1.428874 9.074248 7.583995 2.499795 9.063891 2.832589 8.340973 0.000000 6.903577 5.268434 8.396252 6.361636 5.683534 6.616001 4.302881 6.607538 3.782571 7.923929 2.482908 7.978111 3.764766 9.074447 1.428978 7.598860 9.064308 2.499604 8.340565 2.832643 10.373683 0.000000 2.862118 6.488214 4.063343 3.065881 4.985862 5.605402 5.051449 6.291950 5.718605 7.272404 6.290709 6.034183 4.985445 7.583715 6.216876 1.405617 6.994595 5.580596 8.235346 7.301551 8.758520 7.169816 0.000000 2.862345 6.533060 3.059690 4.058441 4.999372 5.061957 5.636133 5.745652 6.334568 6.315597 7.319939 4.971673 6.062857 6.224005 7.627521 1.405502 5.567662 7.030380 7.337863 8.288123 7.176333 8.804883 2.475144 0.000000 7.875241 4.485272 7.860546 9.265363 6.264817 4.968663 6.741915 3.798488 6.210079 2.465079 7.255757 5.137191 8.189659 2.848570 8.611494 8.380861 4.288143 8.989738 1.397191 7.250654 2.447464 9.720975 9.298636 8.131827 0.000000 7.865026 4.485619 9.266436 7.804478 6.264886 6.742719 4.968721 6.210657 3.798307 7.256202 2.465113 8.190685 5.136998 8.612043 2.848754 8.388952 8.990528 4.288027 7.250667 1.397108 9.721384 2.447543 8.098913 9.352775 8.532272 0.000000 7.927608 5.415084 7.611887 9.409137 6.539928 5.162436 7.271871 4.295168 6.995392 2.857925 8.184572 4.920958 8.694711 2.461920 9.459197 8.468504 3.780948 9.651140 2.451839 8.363401 1.398735 10.665094 9.540084 8.062167 1.428555 9.694804 0.000000 7.915488 5.415371 9.400055 7.552807 6.539756 7.272473 5.162399 6.995726 4.294991 8.184828 2.857915 8.695529 4.920633 9.459579 2.461939 8.480084 9.651734 3.780636 8.363241 2.451831 10.665324 1.398608 8.042458 9.591176 9.694646 1.428691 10.776347 0.000000 4.180264 7.404580 5.182674 4.449612 6.270622 6.748342 6.305524 7.280845 6.801397 8.131899 7.284599 7.140950 6.299208 8.440089 7.262014 2.416800 7.956063 6.773263 8.967379 8.134395 9.500235 8.088861 1.414984 2.843081 9.944073 8.853766 10.193725 8.835505 0.000000 4.180307 7.443664 4.445685 5.178375 6.281270 6.307690 6.779460 6.817985 7.323076 7.295611 8.183412 6.275967 7.175864 7.252819 8.492266 2.416528 6.746059 8.001343 8.157470 9.024031 8.076777 9.557812 2.842718 1.415001 8.871420 10.005321 8.837176 10.255218 2.456373 0.000000 4.699061 7.834257 5.335781 5.335252 6.822333 7.046469 7.063234 7.508325 7.524119 8.137436 8.163051 7.240851 7.273596 8.289800 8.327230 2.784601 7.845077 7.887006 8.926559 8.948950 9.190290 9.233399 2.453186 2.453391 9.742527 9.771581 9.868425 9.906914 1.415322 1.415297 0.000000 3.104461 4.996053 2.367397 4.283471 2.540481 2.170229 3.926769 3.440809 4.928416 3.966430 6.304458 1.093650 4.708955 3.466698 6.787485 4.597280 2.175849 6.076545 5.401593 7.435093 4.672106 8.213620 5.817711 4.787316 6.211868 8.724967 5.909920 9.073779 6.989955 6.165580 7.134601 0.000000 3.100694 4.995719 4.251094 2.354753 2.539943 3.926505 2.170069 4.927592 3.440731 6.303778 3.965905 4.708893 1.093324 6.787105 3.465868 4.617128 6.076280 2.175312 7.434059 5.401145 8.213046 4.671377 4.818328 5.835755 8.724022 6.211264 9.073085 5.909088 6.201911 7.015739 7.168355 4.398998 0.000000 5.230943 5.749667 4.270324 6.654830 4.543947 3.458539 5.832832 3.934841 6.412933 3.483245 7.848560 2.151122 6.916745 2.188254 8.656655 6.207969 1.095387 8.216518 4.666828 8.691878 2.720203 10.070214 7.538808 5.873587 4.914229 10.073539 4.114362 10.704572 8.458427 7.027055 8.233247 2.519459 6.797721 0.000000 5.220854 5.749693 6.622951 4.226015 4.543201 5.832606 3.458452 6.412322 3.934969 7.847925 3.483387 6.916558 2.150877 8.656135 2.188283 6.230097 8.216082 1.095344 8.690901 4.667048 10.069454 2.720447 5.900926 7.571313 10.072551 4.914488 10.703700 4.114476 7.069731 8.503759 8.283430 6.797405 2.518492 9.061531 0.000000 7.091568 2.631938 7.516600 8.258601 5.220034 4.203930 5.290246 2.782087 4.441646 2.196890 5.287631 4.970820 6.701780 3.478370 6.701183 7.629908 4.688943 7.279794 1.095659 5.132858 3.928111 7.706889 8.307339 7.702233 2.155819 6.388388 3.440443 7.583623 9.013886 8.463892 9.080533 6.041750 7.425461 5.633787 8.374991 0.000000 7.085151 2.632241 8.273547 7.470427 5.220232 5.291090 4.203894 4.442380 2.781770 5.288168 2.196837 6.702817 4.970572 6.701759 3.478484 7.632818 7.280594 4.688846 5.132978 1.095677 7.707348 3.928188 7.656114 8.360753 6.388486 2.155875 7.583856 3.440561 8.428094 9.068328 9.093815 7.426468 6.041250 8.375871 5.633907 4.238550 0.000000 7.256245 6.250634 6.514703 8.774450 6.262537 4.924784 7.326023 4.652516 7.472529 3.470407 8.832270 4.091484 8.623586 2.177481 9.914088 7.927848 2.713537 9.787302 3.928608 9.334671 1.096030 11.250236 9.186532 7.406081 3.445566 10.723322 2.169543 11.616454 9.915044 8.306034 9.516683 4.820628 8.740282 2.472547 10.752424 5.024138 8.744688 0.000000 7.243490 6.250814 8.751100 6.458132 6.262164 7.326337 4.924789 7.472463 4.652493 8.832145 3.470461 8.624067 4.091259 9.914120 2.177481 7.945435 9.787531 2.713283 9.334113 3.928658 11.250054 1.096026 7.411618 9.229768 10.722754 3.445675 11.616055 2.169480 8.331518 9.972038 9.566688 8.740635 4.819806 10.753040 2.472744 8.744110 5.024209 12.084857 0.000000 2.956072 6.433611 4.388044 2.605225 4.836939 5.689501 4.679136 6.419718 5.386587 7.552456 5.786278 6.271232 4.337375 7.973361 5.493742 2.172050 7.369063 4.772918 8.526460 6.860239 9.235947 6.366219 1.094996 3.455372 9.687064 7.547290 10.013177 7.328889 2.200290 3.936927 3.457454 6.018640 4.162573 7.980303 4.965384 8.513115 7.357302 9.716513 6.501371 0.000000 2.956346 6.513140 2.592265 4.379786 4.861488 4.712717 5.731660 5.448695 6.483485 5.852517 7.618731 4.339207 6.299430 5.537515 8.026408 2.171850 4.783218 7.405123 6.942942 8.604294 6.411498 9.291126 3.455320 1.095005 7.628334 9.763791 7.393432 10.079519 3.937280 2.200551 3.457746 4.131185 6.027481 4.952843 8.006788 7.449670 8.597910 6.528591 9.762974 4.339300 0.000000 8.837834 5.066346 8.900094 10.202609 7.194357 5.946995 7.544305 4.688228 6.857619 3.456180 7.763615 6.208945 8.987044 3.943550 9.170090 9.257011 5.383138 9.683163 2.162641 7.563655 3.435553 10.181085 10.100072 9.001482 1.095009 8.760657 2.188718 10.010508 10.674031 9.649402 10.458871 7.289827 9.595796 5.991033 10.775923 2.478219 6.608536 4.346313 11.220162 10.483609 8.551370 0.000000 8.827740 5.066861 10.207413 8.843242 7.194570 7.545303 5.947115 6.858489 4.688108 7.764379 3.456264 8.988295 6.208777 9.170931 3.943727 9.263354 9.684227 5.383015 7.564045 2.162642 10.181834 3.435563 8.962265 10.156501 8.761036 1.095003 10.011017 2.188802 9.624344 10.737260 10.485027 9.596947 7.289255 10.777142 5.991265 6.608808 2.478446 11.221057 4.346345 8.462239 10.566316 8.855015 0.000000 8.919050 6.470908 8.510229 10.430957 7.612852 6.230489 8.365807 5.390221 8.079679 3.952938 9.247652 5.892169 9.786416 3.454744 10.538279 9.395253 4.665817 10.745409 3.438671 9.369950 2.168304 11.727554 10.487868 8.889179 2.189490 10.679562 1.095059 11.797984 11.079583 9.592466 10.663207 6.833155 10.149338 4.814036 11.798290 4.335829 8.548515 2.505130 12.689337 11.008824 8.178794 2.515184 10.941751 0.000000 8.905956 6.471206 10.419544 8.448960 7.612673 8.366430 6.230460 8.080052 5.390047 9.247964 3.952930 9.787276 5.891860 10.538721 3.454767 9.407147 10.746065 4.665507 9.369858 3.438629 11.727855 2.168184 8.870992 10.539473 10.679470 2.189563 11.798047 1.095062 9.593269 11.143259 10.704788 10.150054 6.832309 11.799234 4.814175 8.548343 4.335941 12.689814 2.505073 8.115963 11.074892 10.941300 2.515188 12.805268 0.000000 5.038362 7.997770 6.157723 5.040388 7.016408 7.590380 6.873591 8.071253 7.284148 8.982020 7.570998 8.092958 6.722947 9.390031 7.421466 3.413649 8.951596 6.994073 9.752886 8.347444 10.469560 8.076076 2.176245 3.938549 10.769468 8.909975 11.106718 8.785494 1.095512 3.448692 2.182257 7.950524 6.673129 9.496815 7.179674 9.704771 8.715768 10.929820 8.232777 2.536707 5.032619 11.450425 9.648551 12.002918 9.443871 0.000000 5.038552 8.062089 5.034183 6.151521 7.033482 6.886321 7.631501 7.320116 8.131492 7.603703 9.053342 6.703118 8.132405 7.426801 9.456766 3.413387 6.971906 9.004212 8.399051 9.835499 8.079301 10.543548 3.938189 2.176208 8.956517 10.857269 8.809779 11.190281 3.448619 1.095519 2.182113 6.632763 7.974741 7.135171 9.546147 8.783634 9.788860 8.216299 10.999866 5.032270 2.537019 9.706371 11.543817 9.465434 12.089370 4.353196 0.000000 5.794793 8.691893 6.388619 6.388015 7.877525 8.057091 8.075506 8.432247 8.450095 8.990210 9.019935 8.250317 8.286360 9.149640 9.192949 3.880332 8.777311 8.824684 9.684683 9.711455 9.966780 10.017758 3.443956 3.444101 10.436063 10.471331 10.571966 10.618414 2.178308 2.178282 1.095733 8.177485 8.214159 9.140840 9.197957 9.812214 9.828468 10.283139 10.342332 4.365030 4.365284 11.090597 11.122913 11.313413 11.364175 2.510567 2.510345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1234394 0.1189917 0.0741493</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= 343 343 343 343 343 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 26106 NPrTT= 133055 LenC2= 20914 LenP2D= 61833.</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= 360 RedAO= T EigKep= 2.69D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 334 334 334 334 334 MxSgAt= 48 MxSgA2= 48.</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">-1999.55049695327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.37546834086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.175028612406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.01134307183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.635874730967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.11293028069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101587208854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.28569069051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172760409822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.30915473010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023464039592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31268295213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003528222030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333241442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649462295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31343269957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100285150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31343553103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002831452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31330006151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135469518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333208363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032022121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333085135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001232275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333225844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001407086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333230433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333230628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333230659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333230664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.31333230664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2000.31333231</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">1.994732457445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.137904231592e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.040855578147e+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=      411766 IEndB=      411766 NGot=   939524096 MDV=   939258931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258931 LenY=   939128890</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">-2.45232608e-01 -7.71005384e-01 1.53645770e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006977317 -0.074664776 0.084091682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006472468 -0.020974385 0.045208365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.129216992 -0.019156569 -0.127581716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.122857975 0.134860809 -0.011853144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028105385 -0.046365916 0.001466540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008276508 0.016305316 -0.014891057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002419444 0.019971856 -0.012265670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009264744 -0.004851044 -0.011204618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012669292 0.008534962 -0.002027082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005529574 -0.002266133 0.006395047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003321463 -0.007696903 0.002554193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007029643 0.014861175 -0.005042791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010999781 0.003760382 -0.012305407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009769031 0.000183102 -0.013916577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010274510 0.012461722 -0.005395162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028881919 0.004325884 0.056530108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008787437 -0.015735337 -0.002827630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016392063 -0.000364391 0.007722237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007972136 0.012187949 0.005700711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014976214 -0.001793562 -0.003951932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001167995 0.012327421 -0.009033108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004422550 0.010370581 -0.010384050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017275436 0.007095638 -0.001680850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009043651 -0.008927456 -0.013978844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006449947 -0.014810560 -0.000680664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013882630 -0.002472953 0.007889207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000603754 -0.014423207 0.007571472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007371410 -0.009581216 0.010938467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664306 0.002488293 0.005063712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005794730 -0.003123630 0.001051531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005322233 0.000158263 0.011038728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002233173 -0.004249531 0.002897998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120591 -0.004800632 0.002160425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001795471 -0.000195457 -0.002476952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002022788 0.002135056 -0.000848792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665372 0.000492067 0.001834975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001878682 -0.001674387 0.000339785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002603112 -0.000264692 -0.003872642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003083084 0.003188827 -0.001464432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326468 0.000337318 -0.001532905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691626 0.001061451 -0.001015285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175166 -0.002752195 0.003019632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174778 -0.003373487 0.002592352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492044 -0.003761144 -0.001689153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004609692 0.000559730 0.001305851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002069618 0.001758893 0.002170287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186148 -0.001409430 -0.000243838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001374781 0.000262299 0.002620994</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.134860809</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025786307</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">-2000.41433741200</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41440706751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069655513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.40875011746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005656950050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41337241226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004622294800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41429305064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000920638375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41443539505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142344417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41444225230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006857249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41445354657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011294265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447321078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019664208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41393944262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000533768154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41440294929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000463506667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447010006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067150766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447567222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005572161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447594006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447594199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447594206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447594217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447594222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41447594222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-2000.41447594</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">1.992228304355e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.093963378771e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.823652550814e+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=      411766 IEndB=      411766 NGot=   939524096 MDV=   939258931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258931 LenY=   939128890</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="360">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string" dictRef="x:label" size="360">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="360">-88.213701 -88.149328 -18.737216 -18.737120 -14.029340 -9.976191 -9.976150 -9.971018 -9.970934 -9.947991 -9.947843 -9.941083 -9.940933 -9.937269 -9.930347 -9.930252 -9.928751 -9.928640 -9.928457 -9.928343 -9.926459 -9.926288 -9.921907 -9.921468 -9.917126 -9.916985 -9.916370 -9.916297 -9.915750 -9.915615 -9.915467 -7.807533 -7.750907 -5.828506 -5.826519 -5.821010 -5.773251 -5.767813 -5.762085 -0.911728 -0.885800 -0.833612 -0.821254 -0.816895 -0.786493 -0.779676 -0.771430 -0.748596 -0.728717 -0.702413 -0.700776 -0.691877 -0.684757 -0.676818 -0.672737 -0.637181 -0.606526 -0.599067 -0.583412 -0.573958 -0.563570 -0.558886 -0.554991 -0.534502 -0.528070 -0.498721 -0.491552 -0.481172 -0.474794 -0.469217 -0.463744 -0.434593 -0.428339 -0.419679 -0.413884 -0.412898 -0.411917 -0.408400 -0.403731 -0.403546 -0.390940 -0.389772 -0.385984 -0.383755 -0.376405 -0.373863 -0.371389 -0.361898 -0.356280 -0.346686 -0.345223 -0.343159 -0.330941 -0.325851 -0.325172 -0.321466 -0.314988 -0.313804 -0.311762 -0.310272 -0.305142 -0.282906 -0.281976 -0.249342 -0.246634 -0.238538 -0.235168 -0.230724 -0.220428 -0.217552 -0.212250 -0.211752 -0.208121 -0.173984 -0.155845 -0.098890 -0.080215 -0.061916 -0.056588 -0.046692 -0.045970 -0.035815 -0.014641 -0.014479 -0.006583 -0.003397 0.016020 0.027707 0.030211 0.050552 0.089378 0.091223 0.093720 0.106847 0.107492 0.108400 0.114989 0.116476 0.116565 0.120883 0.123304 0.126729 0.128410 0.138407 0.141094 0.146504 0.152829 0.156064 0.161178 0.170179 0.172474 0.178938 0.182482 0.187656 0.198280 0.209695 0.214043 0.214234 0.215394 0.224097 0.225278 0.238152 0.244358 0.245832 0.247785 0.248241 0.251735 0.253266 0.257137 0.261658 0.267793 0.270029 0.280074 0.285142 0.291506 0.295461 0.299982 0.300636 0.311920 0.320786 0.325068 0.328197 0.330445 0.335827 0.336995 0.338212 0.339854 0.340756 0.341199 0.343269 0.344571 0.350841 0.353859 0.354861 0.358821 0.361479 0.364003 0.365069 0.370199 0.374736 0.376435 0.379586 0.382592 0.384523 0.386101 0.389692 0.392200 0.394170 0.396625 0.398886 0.403197 0.407971 0.413130 0.414691 0.418470 0.420084 0.423682 0.431118 0.433036 0.435526 0.452416 0.457499 0.457888 0.469361 0.470588 0.474577 0.481515 0.483510 0.488816 0.510587 0.518121 0.522802 0.527354 0.532380 0.556870 0.560771 0.567438 0.569054 0.573596 0.580283 0.588349 0.592130 0.597057 0.598369 0.609193 0.614989 0.625370 0.625927 0.632849 0.636965 0.654904 0.661418 0.663055 0.683598 0.687439 0.690565 0.701030 0.702530 0.715217 0.720431 0.743522 0.763027 0.766022 0.770933 0.784221 0.806425 0.808649 0.824699 0.831550 0.842501 0.870365 0.877902 0.896719 0.899740 0.912159 0.915479 0.926363 0.930164 0.934757 0.939757 0.949100 0.952261 0.967823 0.980095 0.987172 0.991262 0.997444 0.999286 1.007858 1.013611 1.020660 1.021624 1.041534 1.060208 1.065983 1.111964 1.119476 1.137296 1.144435 1.150651 1.153666 1.160778 1.171756 1.195770 1.219900 1.225434 1.238270 1.242733 1.254273 1.291635 1.299612 1.306918 1.324181 1.396206 1.424986 1.447699 1.448558 1.467015 1.489795 1.525021 1.559505 5.080231 5.105109 5.186525 5.189802 5.227239 5.347233 7.360093 7.553528 22.239598 22.271050 22.285188 22.455738 22.464683 22.525373 22.546545 22.550239 22.553688 22.564045 22.565879 22.583223 22.620133 22.630591 22.642954 22.658589 22.663090 22.670439 22.670999 22.721019 22.747523 22.748448 22.749096 22.765216 22.776168 22.788992 31.560437 41.422243 41.473229 191.595498 191.836980</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">121.097320 121.095684 29.119897 29.119918 22.045362 15.952708 15.952941 15.954249 15.954273 15.953214 15.953242 15.953484 15.953483 15.954141 15.954027 15.954036 15.955517 15.955526 15.955704 15.955704 15.954205 15.954201 15.953656 15.953640 15.954678 15.955495 15.956165 15.956135 15.953121 15.956385 15.953122 18.402961 18.392201 17.464486 17.469900 17.477789 17.452096 17.460963 17.470541 2.586643 1.809595 2.851652 1.500302 1.631845 1.528179 1.885117 1.543662 1.563433 1.609819 1.678636 1.748526 1.757626 1.625079 1.718472 1.686678 1.822122 1.624127 2.506450 1.508534 1.521593 1.436222 1.643486 1.487266 1.517557 1.838873 1.525315 1.206266 1.414575 1.262346 1.216554 1.403107 1.439553 1.429865 1.305089 1.538398 1.464427 1.430604 1.327058 1.193958 1.226044 1.386894 1.442769 1.471267 1.185919 1.362905 0.966160 1.568100 1.461844 2.488657 1.524408 1.117489 1.453281 1.450863 1.308482 1.535474 1.551445 1.093880 1.474529 1.389197 1.495855 1.675311 1.180058 1.107686 1.360593 1.214994 1.337135 1.158312 1.931687 1.328194 1.357030 2.165945 2.213762 2.292853 2.164355 2.079291 1.443811 1.443869 1.491078 1.798159 1.595969 1.396887 1.453697 1.650519 2.114454 2.756762 2.660585 2.698890 1.799608 2.589343 1.837324 1.226668 1.348106 1.669667 1.287415 1.280017 1.729380 1.181233 1.355744 1.124023 1.273944 1.908807 1.239547 1.154783 1.206588 1.457401 1.378183 1.350219 1.368644 1.389770 1.809116 1.773796 1.489116 1.445265 1.478016 1.328977 1.143334 1.060014 1.134313 0.940641 1.326773 1.342825 1.465475 1.309960 1.140137 1.463323 1.259717 1.563883 1.429523 1.408161 1.962505 1.260721 1.415265 1.378410 1.359169 1.455364 1.411336 1.578146 2.045627 1.762112 1.597215 1.512041 1.656838 1.678598 1.727733 1.525242 1.718932 1.885002 1.605612 1.876868 1.898190 2.108349 1.637555 1.772489 1.707945 1.765898 1.466890 1.903890 1.650552 1.650325 1.607252 1.724891 1.803658 1.876909 1.908877 1.516462 1.843596 1.795934 1.861247 1.678918 1.887129 1.609860 1.655234 2.176103 2.199639 2.012251 1.981300 2.186532 1.853737 2.083896 2.181543 2.164369 1.987418 1.847146 1.606494 1.902643 1.995237 1.715757 2.292406 2.002381 2.659202 1.640197 2.628641 2.287599 1.628388 2.103261 2.207442 2.657875 2.311937 2.381142 1.655801 2.342801 2.300538 2.426086 2.455083 2.421351 3.058157 2.782433 3.290000 3.083450 2.266072 2.683141 2.575332 2.247823 2.280755 3.233629 2.427160 2.457197 2.497897 2.701915 2.246233 2.542076 2.124098 2.461161 2.498256 2.313953 2.554899 2.679504 2.620811 2.466703 2.492870 2.641608 2.693178 2.490549 2.898717 2.816764 2.764078 2.737481 2.916784 2.901075 2.801404 2.953540 2.828880 2.948658 3.001937 2.972590 2.986234 3.046257 2.827685 2.823464 2.973006 2.971401 2.901901 2.845774 2.828646 2.864702 2.753210 2.939246 2.817944 2.566207 3.046177 2.809322 2.788991 2.948280 2.937106 3.055255 3.046561 2.748580 2.837632 2.704652 2.916745 2.770254 2.960738 3.029741 4.118550 2.934011 3.022672 3.084004 2.959861 3.161647 4.157101 4.678259 13.836767 13.851378 13.872330 13.873352 13.807486 13.871460 29.732490 29.869031 57.411532 57.408486 57.412417 57.407603 57.407692 57.407207 57.406147 57.400565 57.399446 57.403427 57.401914 57.412702 57.412577 57.394574 57.401577 57.402627 57.397531 57.404274 57.402229 57.398307 57.393837 57.394419 57.391213 57.382292 57.378715 57.386132 80.067166 105.858829 105.852586 495.266863 495.469701</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.992228304355D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27397.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T08:46:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.144034 0.286925 -0.544496 -0.544854 -0.706143 0.549141 0.552675 -0.611535 -0.612111 0.396912 0.396396 -0.324223 -0.321585 0.411398 0.411770 -0.027130 -0.499376 -0.499290 -0.392450 -0.392416 -0.428830 -0.429039 -0.254550 -0.254616 -0.245785 -0.245732 -0.247726 -0.247629 -0.202421 -0.203052 -0.220537 0.298455 0.295344 0.245974 0.245855 0.252836 0.252775 0.248637 0.248614 0.276164 0.276712 0.232810 0.232728 0.234137 0.234094 0.244678 0.244689 0.241774</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12NS.C6H5O2S/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17;7-9(8)6-4-2-1-3-5-6/h1-12H;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,19,20,17,18,12,13,14,15,10,11,6,7,8,9,5,2;31,29,30,23,24,16,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:48S3SO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H17NO2S2)]</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="-1.19795"
                        y3="2.54955"
                        z3="-1.12611"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.10952"
                        y3="-2.04287"
                        z3="0.0234"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.39573"
                        y3="2.41462"
                        z3="-2.27651"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.09373"
                        y3="3.79266"
                        z3="-1.24937"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.36064"
                        y3="0.47618"
                        z3="-1.82837"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.44622"
                        y3="-0.65068"
                        z3="-1.88218"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.50692"
                        y3="0.54107"
                        z3="-1.05073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.26025"
                        y3="-1.86586"
                        z3="-1.15452"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00819"
                        y3="-0.47981"
                        z3="-0.18585"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.14102"
                        y3="-2.99025"
                        z3="-1.32218"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2336"
                        y3="-0.31465"
                        z3="0.54812"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.57105"
                        y3="-0.55766"
                        z3="-2.79106"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25553"
                        y3="1.77671"
                        z3="-1.16314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2537"
                        y3="-2.85578"
                        z3="-2.24306"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.95148"
                        y3="0.93807"
                        z3="0.40732"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16854"
                        y3="2.98559"
                        z3="0.46549"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.44026"
                        y3="-1.61983"
                        z3="-2.95727"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.42842"
                        y3="1.96435"
                        z3="-0.45567"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.97621"
                        y3="-4.23265"
                        z3="-0.62182"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.77633"
                        y3="-1.32305"
                        z3="1.41418"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.14452"
                        y3="-3.95826"
                        z3="-2.42368"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.16945"
                        y3="1.12696"
                        z3="1.13041"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.5084"
                        y3="3.71493"
                        z3="1.46951"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.50135"
                        y3="2.55263"
                        z3="0.5731"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.86717"
                        y3="-5.2911"
                        z3="-0.81683"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.96744"
                        y3="-1.10625"
                        z3="2.11143"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.96152"
                        y3="-5.15616"
                        z3="-1.7251"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.67256"
                        y3="0.12829"
                        z3="1.97043"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.22928"
                        y3="4.02297"
                        z3="2.64748"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.20718"
                        y3="2.86964"
                        z3="1.75781"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.57101"
                        y3="3.59642"
                        z3="2.79228"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.70448"
                        y3="0.39794"
                        z3="-3.30594"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.82715"
                        y3="2.54987"
                        z3="-1.80662"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.28965"
                        y3="-1.53109"
                        z3="-3.64323"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9783"
                        y3="2.9073"
                        z3="-0.54662"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.13933"
                        y3="-4.3591"
                        z3="0.07395"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.25422"
                        y3="-2.27921"
                        z3="1.53106"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.98114"
                        y3="-3.84727"
                        z3="-3.12299"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.70548"
                        y3="2.07605"
                        z3="1.01554"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.47976"
                        y3="4.0564"
                        z3="1.31356"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.97387"
                        y3="2.01926"
                        z3="-0.25834"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.7255"
                        y3="-6.23123"
                        z3="-0.27356"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.36591"
                        y3="-1.8869"
                        z3="2.76782"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.65314"
                        y3="-5.99246"
                        z3="-1.87149"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.60588"
                        y3="0.28739"
                        z3="2.52066"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.74547"
                        y3="4.59891"
                        z3="3.44395"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.25089"
                        y3="2.55523"
                        z3="1.86732"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.12374"
                        y3="3.83885"
                        z3="3.70681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
               </bondArray>
               <formula concise="C26H17NO2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.41369999999966</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/C20H12NS.C6H5O2S/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17;7-9(8)6-4-2-1-3-5-6/h1-12H;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,19,20,17,18,12,13,14,15,10,11,6,7,8,9,5,2;31,29,30,23,24,16,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:48S3SO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/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-26425.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=000255518-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000173 0.000042 0.106263 0.024966</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">-1.663621e-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">3123.3384426532</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">836</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.197945"
                                 y3="2.549554"
                                 z3="-1.126112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.109515"
                                 y3="-2.042868"
                                 z3="0.023396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.395728"
                                 y3="2.414619"
                                 z3="-2.276505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.093734"
                                 y3="3.792661"
                                 z3="-1.249371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.360642"
                                 y3="0.476181"
                                 z3="-1.828374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.446221"
                                 y3="-0.650678"
                                 z3="-1.88218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.506919"
                                 y3="0.541069"
                                 z3="-1.050732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.260247"
                                 y3="-1.865862"
                                 z3="-1.154524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.008189"
                                 y3="-0.47981"
                                 z3="-0.185852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.141017"
                                 y3="-2.990248"
                                 z3="-1.322182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.233599"
                                 y3="-0.314652"
                                 z3="0.548124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.571053"
                                 y3="-0.557662"
                                 z3="-2.791059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.255527"
                                 y3="1.776708"
                                 z3="-1.163136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.253695"
                                 y3="-2.855776"
                                 z3="-2.243058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.951484"
                                 y3="0.938067"
                                 z3="0.407322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.168537"
                                 y3="2.98559"
                                 z3="0.465491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.440258"
                                 y3="-1.61983"
                                 z3="-2.957271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.428424"
                                 y3="1.964352"
                                 z3="-0.455666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.976214"
                                 y3="-4.232654"
                                 z3="-0.621824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.776332"
                                 y3="-1.323048"
                                 z3="1.414183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.144524"
                                 y3="-3.958263"
                                 z3="-2.423684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.169451"
                                 y3="1.126964"
                                 z3="1.130408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.508402"
                                 y3="3.714927"
                                 z3="1.469508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.501353"
                                 y3="2.552629"
                                 z3="0.5731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.867169"
                                 y3="-5.291104"
                                 z3="-0.816831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.967444"
                                 y3="-1.10625"
                                 z3="2.111434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.96152"
                                 y3="-5.156157"
                                 z3="-1.7251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.672562"
                                 y3="0.128289"
                                 z3="1.970427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.229285"
                                 y3="4.022973"
                                 z3="2.647478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.207181"
                                 y3="2.869635"
                                 z3="1.757812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.571007"
                                 y3="3.596418"
                                 z3="2.792284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.704478"
                                 y3="0.397936"
                                 z3="-3.305938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.827152"
                                 y3="2.54987"
                                 z3="-1.80662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.289647"
                                 y3="-1.531093"
                                 z3="-3.643228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.978301"
                                 y3="2.907296"
                                 z3="-0.546618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.139326"
                                 y3="-4.359101"
                                 z3="0.073949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.254223"
                                 y3="-2.279212"
                                 z3="1.531064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.981141"
                                 y3="-3.847272"
                                 z3="-3.122995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.705478"
                                 y3="2.076045"
                                 z3="1.015543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.479764"
                                 y3="4.056396"
                                 z3="1.313561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.973865"
                                 y3="2.019259"
                                 z3="-0.258335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.725498"
                                 y3="-6.231229"
                                 z3="-0.273564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.365907"
                                 y3="-1.886898"
                                 z3="2.767823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.653135"
                                 y3="-5.992455"
                                 z3="-1.871486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.605882"
                                 y3="0.287393"
                                 z3="2.520663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.745469"
                                 y3="4.598911"
                                 z3="3.443948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.250885"
                                 y3="2.555232"
                                 z3="1.867322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.123737"
                                 y3="3.838848"
                                 z3="3.706806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C26H17NO2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.41369999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12NS.C6H5O2S/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17;7-9(8)6-4-2-1-3-5-6/h1-12H;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,19,20,17,18,12,13,14,15,10,11,6,7,8,9,5,2;31,29,30,23,24,16,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:48S3SO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.266505 0.000000 1.666222 6.119270 0.000000 1.667270 6.092712 2.872835 0.000000 2.687237 3.214883 3.399403 3.397167 0.000000 3.373161 2.826611 3.654055 4.501995 1.386987 0.000000 3.369864 2.826378 4.499262 3.629655 1.386683 2.434404 0.000000 4.513976 1.815234 4.913414 5.661767 2.514904 1.428545 2.987803 0.000000 4.510037 1.815090 5.669483 4.878848 2.515196 2.988453 1.428805 2.829358 0.000000 5.543563 2.788011 5.630064 6.863669 3.811475 2.503982 4.422154 1.438092 4.184620 0.000000 5.535822 2.788154 6.864166 5.583203 3.811436 4.422710 2.504001 4.184761 1.437925 5.458399 0.000000 3.544862 4.160822 3.127189 4.846090 2.393123 1.449124 3.702683 2.471406 4.427656 2.874022 5.856097 0.000000 3.539086 4.160572 4.825007 3.096858 2.392593 3.702522 1.449087 4.426907 2.471464 5.855397 2.873817 4.768871 0.000000 5.619588 4.136280 5.272415 7.060776 4.255427 2.873961 5.205998 2.477634 5.295372 1.450568 6.660210 2.459194 6.554329 0.000000 5.609361 4.136443 7.047711 5.220836 4.255094 5.206317 2.873922 5.295286 2.477625 6.660061 1.450686 6.554789 2.458847 7.740931 0.000000 1.914517 6.018842 2.810012 2.810146 4.237416 4.658366 4.667290 5.459176 5.466103 6.321567 6.330995 4.849406 4.866843 6.439336 6.453711 0.000000 4.720196 4.654484 4.091724 6.141511 3.675964 2.463993 4.887185 2.839520 5.363682 2.497917 6.795876 1.382514 6.066777 1.439607 7.662747 5.744478 0.000000 4.711183 4.654530 6.118737 4.047009 3.675631 4.887351 2.464147 5.363323 2.839682 6.795491 2.497881 6.067074 1.382538 7.662564 1.439306 5.763456 7.317501 0.000000 6.804544 3.092206 6.995658 8.098041 5.041436 3.834050 5.397994 2.529443 4.814621 1.435700 5.868734 4.308710 6.844677 2.481159 7.216488 7.396414 3.797971 7.604691 0.000000 6.796586 3.092627 8.104669 6.945676 5.041660 5.398893 3.834185 4.815275 2.529326 5.869205 1.435785 6.845758 4.308585 7.217056 2.481348 7.403097 7.605503 3.797943 5.932775 0.000000 6.915529 5.268186 6.418410 8.412084 5.683738 4.302811 6.615505 3.782587 6.607418 2.482821 7.923888 3.764952 7.977432 1.428874 9.074248 7.583995 2.499795 9.063890 2.832589 8.340973 0.000000 6.903577 5.268433 8.396252 6.361635 5.683534 6.616001 4.302881 6.607537 3.782571 7.923928 2.482908 7.978111 3.764766 9.074447 1.428978 7.598860 9.064307 2.499605 8.340565 2.832643 10.373682 0.000000 2.862118 6.488215 4.063344 3.065882 4.985863 5.605403 5.051450 6.291950 5.718605 7.272405 6.290710 6.034184 4.985446 7.583716 6.216876 1.405618 6.994595 5.580597 8.235347 7.301552 8.758521 7.169816 0.000000 2.862345 6.533060 3.059690 4.058441 4.999372 5.061957 5.636133 5.745652 6.334568 6.315597 7.319939 4.971673 6.062857 6.224005 7.627521 1.405501 5.567662 7.030380 7.337863 8.288124 7.176333 8.804882 2.475144 0.000000 7.875242 4.485272 7.860546 9.265363 6.264817 4.968663 6.741915 3.798489 6.210079 2.465079 7.255757 5.137191 8.189659 2.848570 8.611495 8.380861 4.288143 8.989738 1.397192 7.250655 2.447463 9.720975 9.298637 8.131827 0.000000 7.865026 4.485618 9.266436 7.804477 6.264886 6.742720 4.968721 6.210656 3.798308 7.256202 2.465113 8.190686 5.136998 8.612043 2.848755 8.388952 8.990527 4.288028 7.250667 1.397107 9.721384 2.447542 8.098913 9.352774 8.532272 0.000000 7.927608 5.415084 7.611887 9.409137 6.539928 5.162436 7.271871 4.295169 6.995392 2.857925 8.184572 4.920958 8.694711 2.461920 9.459197 8.468504 3.780948 9.651140 2.451839 8.363401 1.398735 10.665094 9.540084 8.062166 1.428554 9.694803 0.000000 7.915488 5.415372 9.400055 7.552807 6.539756 7.272474 5.162400 6.995726 4.294992 8.184828 2.857916 8.695530 4.920633 9.459580 2.461940 8.480085 9.651734 3.780636 8.363242 2.451831 10.665323 1.398608 8.042458 9.591176 9.694647 1.428692 10.776347 0.000000 4.180264 7.404581 5.182674 4.449613 6.270622 6.748343 6.305524 7.280845 6.801397 8.131900 7.284599 7.140950 6.299208 8.440090 7.262014 2.416800 7.956064 6.773263 8.967380 8.134396 9.500235 8.088860 1.414983 2.843082 9.944073 8.853766 10.193725 8.835505 0.000000 4.180307 7.443664 4.445685 5.178375 6.281270 6.307691 6.779460 6.817985 7.323076 7.295612 8.183412 6.275967 7.175864 7.252820 8.492267 2.416528 6.746060 8.001343 8.157470 9.024032 8.076778 9.557812 2.842718 1.415001 8.871421 10.005321 8.837176 10.255218 2.456373 0.000000 4.699061 7.834256 5.335780 5.335252 6.822333 7.046469 7.063233 7.508324 7.524118 8.137435 8.163050 7.240850 7.273595 8.289800 8.327229 2.784600 7.845076 7.887005 8.926559 8.948950 9.190289 9.233398 2.453186 2.453390 9.742526 9.771581 9.868424 9.906914 1.415322 1.415296 0.000000 3.104461 4.996053 2.367397 4.283471 2.540480 2.170228 3.926769 3.440809 4.928415 3.966430 6.304457 1.093650 4.708954 3.466698 6.787485 4.597280 2.175849 6.076544 5.401592 7.435093 4.672106 8.213620 5.817711 4.787316 6.211868 8.724966 5.909920 9.073779 6.989955 6.165580 7.134601 0.000000 3.100694 4.995719 4.251094 2.354752 2.539943 3.926505 2.170069 4.927591 3.440730 6.303778 3.965905 4.708893 1.093324 6.787105 3.465867 4.617128 6.076280 2.175311 7.434059 5.401145 8.213046 4.671376 4.818329 5.835755 8.724022 6.211264 9.073085 5.909088 6.201911 7.015739 7.168354 4.398998 0.000000 5.230944 5.749667 4.270324 6.654830 4.543947 3.458539 5.832833 3.934842 6.412933 3.483245 7.848560 2.151122 6.916745 2.188254 8.656656 6.207969 1.095387 8.216518 4.666828 8.691878 2.720203 10.070214 7.538808 5.873587 4.914229 10.073539 4.114362 10.704572 8.458428 7.027055 8.233246 2.519460 6.797722 0.000000 5.220854 5.749693 6.622951 4.226015 4.543201 5.832607 3.458452 6.412322 3.934969 7.847926 3.483388 6.916558 2.150877 8.656135 2.188283 6.230097 8.216083 1.095345 8.690901 4.667049 10.069454 2.720448 5.900927 7.571313 10.072552 4.914488 10.703701 4.114476 7.069732 8.503760 8.283430 6.797405 2.518492 9.061532 0.000000 7.091568 2.631937 7.516599 8.258600 5.220034 4.203930 5.290245 2.782087 4.441646 2.196890 5.287630 4.970820 6.701780 3.478371 6.701183 7.629907 4.688943 7.279793 1.095660 5.132857 3.928111 7.706888 8.307339 7.702233 2.155820 6.388387 3.440444 7.583623 9.013886 8.463892 9.080532 6.041750 7.425460 5.633787 8.374991 0.000000 7.085151 2.632241 8.273547 7.470427 5.220232 5.291091 4.203894 4.442380 2.781771 5.288168 2.196837 6.702818 4.970573 6.701760 3.478484 7.632818 7.280594 4.688846 5.132978 1.095677 7.707348 3.928188 7.656114 8.360753 6.388487 2.155875 7.583856 3.440562 8.428094 9.068329 9.093815 7.426468 6.041250 8.375871 5.633908 4.238549 0.000000 7.256246 6.250634 6.514703 8.774450 6.262537 4.924784 7.326023 4.652517 7.472529 3.470407 8.832270 4.091484 8.623585 2.177481 9.914088 7.927848 2.713537 9.787302 3.928608 9.334671 1.096031 11.250235 9.186532 7.406082 3.445565 10.723321 2.169543 11.616454 9.915045 8.306035 9.516683 4.820628 8.740282 2.472548 10.752424 5.024138 8.744688 0.000000 7.243490 6.250814 8.751100 6.458132 6.262164 7.326337 4.924788 7.472463 4.652493 8.832145 3.470461 8.624067 4.091260 9.914120 2.177481 7.945435 9.787531 2.713283 9.334113 3.928658 11.250053 1.096026 7.411618 9.229768 10.722754 3.445674 11.616055 2.169479 8.331519 9.972039 9.566688 8.740635 4.819806 10.753040 2.472745 8.744109 5.024209 12.084857 0.000000 2.956072 6.433611 4.388043 2.605225 4.836939 5.689502 4.679136 6.419717 5.386587 7.552456 5.786279 6.271232 4.337375 7.973361 5.493742 2.172050 7.369063 4.772918 8.526460 6.860240 9.235946 6.366219 1.094996 3.455372 9.687065 7.547290 10.013177 7.328889 2.200290 3.936927 3.457454 6.018640 4.162573 7.980303 4.965384 8.513115 7.357302 9.716514 6.501371 0.000000 2.956346 6.513141 2.592265 4.379786 4.861488 4.712718 5.731660 5.448695 6.483484 5.852517 7.618730 4.339207 6.299430 5.537515 8.026408 2.171849 4.783218 7.405122 6.942943 8.604295 6.411498 9.291126 3.455320 1.095005 7.628335 9.763791 7.393432 10.079519 3.937281 2.200551 3.457745 4.131185 6.027481 4.952843 8.006788 7.449670 8.597910 6.528592 9.762974 4.339300 0.000000 8.837833 5.066345 8.900094 10.202609 7.194356 5.946995 7.544304 4.688228 6.857619 3.456179 7.763614 6.208945 8.987044 3.943549 9.170089 9.257010 5.383137 9.683162 2.162640 7.563654 3.435553 10.181084 10.100072 9.001481 1.095009 8.760656 2.188718 10.010507 10.674031 9.649402 10.458871 7.289826 9.595795 5.991033 10.775923 2.478219 6.608536 4.346313 11.220161 10.483608 8.551371 0.000000 8.827740 5.066861 10.207413 8.843241 7.194571 7.545303 5.947115 6.858488 4.688109 7.764379 3.456264 8.988295 6.208777 9.170932 3.943727 9.263354 9.684226 5.383015 7.564045 2.162641 10.181834 3.435562 8.962265 10.156501 8.761036 1.095003 10.011017 2.188802 9.624344 10.737260 10.485027 9.596947 7.289254 10.777142 5.991266 6.608807 2.478446 11.221057 4.346345 8.462239 10.566316 8.855014 0.000000 8.919050 6.470908 8.510229 10.430957 7.612852 6.230489 8.365807 5.390222 8.079679 3.952938 9.247652 5.892169 9.786416 3.454744 10.538279 9.395253 4.665817 10.745408 3.438671 9.369950 2.168305 11.727554 10.487869 8.889179 2.189490 10.679561 1.095059 11.797984 11.079584 9.592466 10.663207 6.833155 10.149338 4.814036 11.798290 4.335829 8.548515 2.505129 12.689337 11.008824 8.178795 2.515184 10.941751 0.000000 8.905956 6.471206 10.419544 8.448959 7.612673 8.366431 6.230460 8.080052 5.390047 9.247964 3.952931 9.787276 5.891861 10.538722 3.454767 9.407148 10.746065 4.665508 9.369857 3.438629 11.727855 2.168184 8.870993 10.539473 10.679470 2.189563 11.798047 1.095062 9.593269 11.143260 10.704788 10.150053 6.832309 11.799235 4.814176 8.548342 4.335941 12.689814 2.505073 8.115963 11.074892 10.941299 2.515187 12.805268 0.000000 5.038362 7.997771 6.157723 5.040388 7.016408 7.590380 6.873591 8.071253 7.284147 8.982020 7.570998 8.092959 6.722947 9.390031 7.421465 3.413649 8.951596 6.994073 9.752887 8.347445 10.469560 8.076076 2.176245 3.938549 10.769468 8.909975 11.106718 8.785494 1.095512 3.448692 2.182257 7.950524 6.673129 9.496815 7.179674 9.704770 8.715769 10.929821 8.232777 2.536707 5.032619 11.450425 9.648551 12.002919 9.443871 0.000000 5.038552 8.062089 5.034183 6.151521 7.033481 6.886321 7.631501 7.320116 8.131492 7.603703 9.053341 6.703118 8.132404 7.426801 9.456766 3.413386 6.971905 9.004211 8.399051 9.835499 8.079301 10.543548 3.938188 2.176208 8.956517 10.857269 8.809779 11.190280 3.448619 1.095518 2.182112 6.632763 7.974741 7.135171 9.546147 8.783634 9.788860 8.216299 10.999865 5.032270 2.537019 9.706371 11.543816 9.465434 12.089370 4.353196 0.000000 5.794794 8.691894 6.388619 6.388016 7.877525 8.057092 8.075506 8.432248 8.450095 8.990211 9.019935 8.250318 8.286360 9.149641 9.192949 3.880332 8.777311 8.824684 9.684683 9.711456 9.966780 10.017758 3.443956 3.444101 10.436063 10.471331 10.571966 10.618415 2.178308 2.178282 1.095734 8.177485 8.214159 9.140841 9.197958 9.812214 9.828469 10.283139 10.342332 4.365030 4.365285 11.090597 11.122913 11.313414 11.364176 2.510567 2.510345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H17NO2S2</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="-0.092536"
                                 y3="2.561742"
                                 z3="-1.167052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.097433"
                                 y3="-2.368888"
                                 z3="0.67384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.528064"
                                 y3="2.924118"
                                 z3="-1.931407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.342713"
                                 y3="3.020354"
                                 z3="-1.880861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.007086"
                                 y3="-0.089839"
                                 z3="-1.591827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.189952"
                                 y3="-0.627821"
                                 z3="-1.143041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.242576"
                                 y3="-0.532271"
                                 z3="-1.143824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.346509"
                                 y3="-1.657185"
                                 z3="-0.16496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.480592"
                                 y3="-1.544205"
                                 z3="-0.163609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.641642"
                                 y3="-2.169183"
                                 z3="0.193644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.812305"
                                 y3="-1.948793"
                                 z3="0.197608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.379912"
                                 y3="-0.080077"
                                 z3="-1.762663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.385304"
                                 y3="0.106573"
                                 z3="-1.765034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.806707"
                                 y3="-1.594311"
                                 z3="-0.451563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.927967"
                                 y3="-1.283172"
                                 z3="-0.447943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.156016"
                                 y3="3.639015"
                                 z3="0.414349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.636623"
                                 y3="-0.545393"
                                 z3="-1.422805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.675117"
                                 y3="-0.255089"
                                 z3="-1.422988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.837262"
                                 y3="-3.213999"
                                 z3="1.158697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.090556"
                                 y3="-2.971626"
                                 z3="1.166045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.104493"
                                 y3="-2.084248"
                                 z3="-0.108933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.260722"
                                 y3="-1.665242"
                                 z3="-0.101871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.058972"
                                 y3="4.039555"
                                 z3="0.996699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.41478"
                                 y3="3.98127"
                                 z3="0.937617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.119888"
                                 y3="-3.668541"
                                 z3="1.475569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.405235"
                                 y3="-3.319471"
                                 z3="1.486251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.265398"
                                 y3="-3.101195"
                                 z3="0.837845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.502014"
                                 y3="-2.662576"
                                 z3="0.848502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.003205"
                                 y3="4.825796"
                                 z3="2.171813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.451788"
                                 y3="4.768099"
                                 z3="2.113099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.247428"
                                 y3="5.18286"
                                 z3="2.729988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.226916"
                                 y3="0.730064"
                                 z3="-2.481227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.168803"
                                 y3="0.899813"
                                 z3="-2.485627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.526622"
                                 y3="-0.116117"
                                 z3="-1.895558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.527794"
                                 y3="0.242909"
                                 z3="-1.897035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.971467"
                                 y3="-3.667341"
                                 z3="1.654026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.263443"
                                 y3="-3.491918"
                                 z3="1.661714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.978315"
                                 y3="-1.644548"
                                 z3="-0.603281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.096738"
                                 y3="-1.157916"
                                 z3="-0.596816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.009229"
                                 y3="3.772251"
                                 z3="0.522803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.327632"
                                 y3="3.670566"
                                 z3="0.418772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.24946"
                                 y3="-4.466279"
                                 z3="2.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.59804"
                                 y3="-4.101803"
                                 z3="2.227745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.266066"
                                 y3="-3.465776"
                                 z3="1.092596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.528549"
                                 y3="-2.943732"
                                 z3="1.106061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.933017"
                                 y3="5.162068"
                                 z3="2.64353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.417742"
                                 y3="5.060146"
                                 z3="2.539482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.283521"
                                 y3="5.79242"
                                 z3="3.639805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C26H17NO2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.41369999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12NS.C6H5O2S/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17;7-9(8)6-4-2-1-3-5-6/h1-12H;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,19,20,17,18,12,13,14,15,10,11,6,7,8,9,5,2;31,29,30,23,24,16,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:48S3SO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1234393 0.1189917 0.0741493</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= 26106 NPrTT= 133055 LenC2= 20914 LenP2D= 61833.</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= 360 RedAO= T EigKep= 2.69D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 334 334 334 334 334 MxSgAt= 48 MxSgA2= 48.</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">-1999.54269554487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.24240776554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.300287779335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1993.23037031217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.012037453367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.43373510978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.203364797611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.27930567518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.845570565401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.18951377753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089791897658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.08174748623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.107766291300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.38094005848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299192572256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.40583795516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024897896676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41328621132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007448256163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41274721230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000538999020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41303145650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284244199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41281352812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000217928384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41189299423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000920533886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41175465318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138341054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.39856101840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013193634781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.33786470788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060696310517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.40109523765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063230529772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41050987499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009414637340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41356976774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003059892752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41440554023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000835772483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41440317215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002368076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441230854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009136395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441257116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441260169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441263497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441264695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441264784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441264780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.41441264782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-2000.41441265</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.992228710414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.093963459670e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.823653030986e+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=      412354 IEndB=      412354 NGot=   939524096 MDV=   939258343</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258343 LenY=   939128302</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523252 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= 680000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 4.55D+04 2.10D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 6.44D+04 4.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 2.94D+02 2.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 2.63D-01 4.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 6.79D-05 7.39D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 6.40D-09 6.91D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 1.28D-12 1.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.80D-14 1.00D-09 XBig12= 2.02D-15 3.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 736 with 147 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 460.99 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">586.960 0.985 536.442 2.979 -58.811 259.578</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">PT12244.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T09:38:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-88.21369 -88.14930 -18.73721 -18.73710 -14.02934 -9.97618 -9.97614 -9.97102 -9.97093 -9.94799 -9.94785 -9.94109 -9.94094 -9.93726 -9.93035 -9.93025 -9.92875 -9.92864 -9.92846 -9.92835 -9.92646 -9.92629 -9.92191 -9.92148 -9.91711 -9.91698 -9.91636 -9.91629 -9.91575 -9.91561 -9.91547 -7.80753 -7.75088 -5.82850 -5.82651 -5.82100 -5.77323 -5.76779 -5.76206 -0.91172 -0.88580 -0.83361 -0.82126 -0.81690 -0.78649 -0.77967 -0.77144 -0.74860 -0.72872 -0.70241 -0.70077 -0.69188 -0.68475 -0.67682 -0.67274 -0.63718 -0.60653 -0.59906 -0.58341 -0.57396 -0.56357 -0.55888 -0.55499 -0.53450 -0.52807 -0.49872 -0.49155 -0.48117 -0.47480 -0.46921 -0.46375 -0.43460 -0.42834 -0.41968 -0.41388 -0.41289 -0.41191 -0.40840 -0.40373 -0.40354 -0.39094 -0.38977 -0.38598 -0.38375 -0.37641 -0.37386 -0.37138 -0.36189 -0.35628 -0.34668 -0.34522 -0.34316 -0.33094 -0.32584 -0.32517 -0.32146 -0.31499 -0.31380 -0.31176 -0.31027 -0.30514 -0.28291 -0.28198 -0.24934 -0.24663 -0.23854 -0.23516 -0.23072 -0.22043 -0.21756 -0.21224 -0.21175 -0.20811 -0.17398</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.15584 -0.09889 -0.08021 -0.06191 -0.05657 -0.04669 -0.04596 -0.03581 -0.01463 -0.01448 -0.00658 -0.00339 0.01603 0.02772 0.03023 0.05056 0.08937 0.09123 0.09372 0.10684 0.10749 0.10841 0.11499 0.11649 0.11656 0.12088 0.12332 0.12674 0.12842 0.13842 0.14125 0.14650 0.15282 0.15608 0.16119 0.17018 0.17246 0.17892 0.18247 0.18766 0.19833 0.20975 0.21404 0.21427 0.21542 0.22410 0.22530 0.23815 0.24438 0.24587 0.24779 0.24820 0.25174 0.25327 0.25713 0.26170 0.26780 0.27011 0.28014 0.28513 0.29151 0.29547 0.29996 0.30064 0.31192 0.32082 0.32509 0.32820 0.33045 0.33582 0.33699 0.33821 0.33988 0.34078 0.34122 0.34327 0.34456 0.35085 0.35387 0.35487 0.35883 0.36146 0.36397 0.36506 0.37019 0.37478 0.37642 0.37957 0.38258 0.38455 0.38611 0.38971 0.39217 0.39416 0.39663 0.39889 0.40325 0.40795 0.41311 0.41471 0.41853 0.42006 0.42370 0.43113 0.43304 0.43549 0.45240 0.45749 0.45791 0.46941 0.47059 0.47457 0.48149 0.48350 0.48880 0.51061 0.51813 0.52280 0.52735 0.53241 0.55685 0.56076 0.56745 0.56904 0.57360 0.58025 0.58832 0.59214 0.59706 0.59837 0.60919 0.61500 0.62537 0.62591 0.63284 0.63692 0.65488 0.66142 0.66302 0.68359 0.68744 0.69060 0.70103 0.70256 0.71520 0.72044 0.74356 0.76299 0.76600 0.77092 0.78421 0.80647 0.80865 0.82468 0.83154 0.84245 0.87035 0.87794 0.89667 0.89976 0.91215 0.91548 0.92638 0.93016 0.93474 0.93976 0.94911 0.95226 0.96783 0.98012 0.98714 0.99126 0.99745 0.99925 1.00785 1.01361 1.02064 1.02162 1.04154 1.06021 1.06592 1.11199 1.11950 1.13732 1.14445 1.15066 1.15367 1.16078 1.17177 1.19582 1.21991 1.22543 1.23826 1.24275 1.25427 1.29164 1.29960 1.30690 1.32413 1.39620 1.42498 1.44768 1.44856 1.46703 1.48978 1.52492 1.55951 5.08025 5.10511 5.18656 5.18980 5.22726 5.34723 7.36010 7.55354 22.23960 22.27106 22.28519 22.45574 22.46468 22.52538 22.54656 22.55023 22.55368 22.56405 22.56588 22.58322 22.62013 22.63060 22.64296 22.65859 22.66310 22.67044 22.67099 22.72102 22.74752 22.74845 22.74909 22.76523 22.77617 22.78899 31.56044 41.42225 41.47324 191.59551 191.83700</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.840688 0.247330 -0.561777 -0.560905 -0.061979 0.282678 0.282504 -0.497610 -0.497378 0.382854 0.383094 -0.349208 -0.345777 0.421819 0.421611 -0.137123 -0.467336 -0.468468 -0.367865 -0.368088 -0.421614 -0.421550 -0.231686 -0.232054 -0.242739 -0.242855 -0.238287 -0.238220 -0.208791 -0.208691 -0.223384 0.320660 0.319749 0.250812 0.250986 0.241773 0.241683 0.249986 0.250040 0.281464 0.282112 0.234985 0.234948 0.236333 0.236302 0.233968 0.233966 0.231039</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S 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="31">0.840688 0.247330 -0.561777 -0.560905 -0.061979 0.282678 0.282504 -0.497610 -0.497378 0.382854 0.383094 -0.028548 -0.026028 0.421819 0.421611 -0.137123 -0.216524 -0.217481 -0.126092 -0.126405 -0.171628 -0.171509 0.049778 0.050058 -0.007754 -0.007907 -0.001954 -0.001918 0.025177 0.025275 0.007655</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">5.90414554e-02 -2.27624828e+00 2.40457272e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.86960136e+02 9.84553024e-01 5.36442173e+02 2.97855649e+00 -5.88111857e+01 2.59577932e+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">-6.6993 -4.6137 -3.5793 0.0017 0.0020 0.0026 4.6463 13.5031 24.5398</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">439.07007</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-2000.039275</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-2000.038331</scalar>
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                             units="nonsi:hartree">-2000.120990</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">173.971</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">44.128</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.932</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">92.910</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.430</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.023</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.725</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.145</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.131</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.691</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.424</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.304</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.035</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.891</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.883</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.665</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.588</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.538</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.088</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.529</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.071</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.473</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.968</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.953</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.455</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.938</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.447</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.924</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.415</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.400</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.851</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.335</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.761</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.275</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.686</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.201</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.605</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.880</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.599</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.188</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.592</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.883</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.592</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.445</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">23.268797</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.558256</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.706113</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.419930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.085021</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1501 -5.7856 6.1118</array>
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                        id="a13"
                        x3="2.255527"
                        y3="1.776708"
                        z3="-1.163136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.253695"
                        y3="-2.855776"
                        z3="-2.243058"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.951484"
                        y3="0.938067"
                        z3="0.407322"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.168537"
                        y3="2.98559"
                        z3="0.465491"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.440258"
                        y3="-1.61983"
                        z3="-2.957271"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.428424"
                        y3="1.964352"
                        z3="-0.455666"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.976214"
                        y3="-4.232654"
                        z3="-0.621824"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.776332"
                        y3="-1.323048"
                        z3="1.414183"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.144524"
                        y3="-3.958263"
                        z3="-2.423684"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.169451"
                        y3="1.126964"
                        z3="1.130408"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.508402"
                        y3="3.714927"
                        z3="1.469508"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.501353"
                        y3="2.552629"
                        z3="0.5731"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.867169"
                        y3="-5.291104"
                        z3="-0.816831"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.967444"
                        y3="-1.10625"
                        z3="2.111434"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.96152"
                        y3="-5.156157"
                        z3="-1.7251"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.672562"
                        y3="0.128289"
                        z3="1.970427"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.229285"
                        y3="4.022973"
                        z3="2.647478"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.207181"
                        y3="2.869635"
                        z3="1.757812"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.571007"
                        y3="3.596418"
                        z3="2.792284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.704478"
                        y3="0.397936"
                        z3="-3.305938"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.827152"
                        y3="2.54987"
                        z3="-1.80662"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.289647"
                        y3="-1.531093"
                        z3="-3.643228"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.978301"
                        y3="2.907296"
                        z3="-0.546618"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.139326"
                        y3="-4.359101"
                        z3="0.073949"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.254223"
                        y3="-2.279212"
                        z3="1.531064"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.981141"
                        y3="-3.847272"
                        z3="-3.122995"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.705478"
                        y3="2.076045"
                        z3="1.015543"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.479764"
                        y3="4.056396"
                        z3="1.313561"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.973865"
                        y3="2.019259"
                        z3="-0.258335"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.725498"
                        y3="-6.231229"
                        z3="-0.273564"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.365907"
                        y3="-1.886898"
                        z3="2.767823"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.653135"
                        y3="-5.992455"
                        z3="-1.871486"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.605882"
                        y3="0.287393"
                        z3="2.520663"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.745469"
                        y3="4.598911"
                        z3="3.443948"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.250885"
                        y3="2.555232"
                        z3="1.867322"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.123737"
                        y3="3.838848"
                        z3="3.706806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.41369999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12NS.C6H5O2S/c1-3-7-15-13(5-1)9-11-17-19(15)22-20-16-8-4-2-6-14(16)10-12-18(20)21-17;7-9(8)6-4-2-1-3-5-6/h1-12H;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,21,22,19,20,17,18,12,13,14,15,10,11,6,7,8,9,5,2;31,29,30,23,24,16,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:48S3SO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s6;s2s7;s8;s9;s6;s7;s10;s11;s1;s12s14;s13s15;s10;s11;s14;s15;s16;s16;s19;s20;s21s25;s22s26;s23;s24;s29s30;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
