<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104312</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="6.1016"
                        y3="-3.2453"
                        z3="0.0001"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.1016"
                        y3="-3.2452"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.0246"
                        y3="-4.4754"
                        z3="0.0002"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.0245"
                        y3="-4.4754"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.8187"
                        y3="-3.3092"
                        z3="-1.2650"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.8221"
                        y3="-3.2762"
                        z3="1.2635"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.8187"
                        y3="-3.3092"
                        z3="1.2651"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.8222"
                        y3="-3.2761"
                        z3="-1.2633"/>
                  <atom elementType="N" id="a9" x3="1.3676" y3="4.1196" z3="0.0003"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.3675"
                        y3="4.1195"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3923"
                        y3="1.7189"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3923"
                        y3="1.7189"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6967"
                        y3="2.9490"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6966"
                        y3="2.9490"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7938"
                        y3="1.7396"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7938"
                        y3="1.7395"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.6938"
                        y3="0.5080"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.6938"
                        y3="0.5079"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5976"
                        y3="0.5282"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5976"
                        y3="0.5282"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.4749"
                        y3="2.9465"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.4749"
                        y3="2.9466"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.7202"
                        y3="4.0995"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.7202"
                        y3="4.0995"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.9792"
                        y3="-0.0471"
                        z3="1.2081"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.9793"
                        y3="-0.0471"
                        z3="-1.2081"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.9794"
                        y3="-0.0470"
                        z3="-1.2079"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.9794"
                        y3="-0.0470"
                        z3="1.2079"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.1362"
                        y3="-1.7905"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.1363"
                        y3="-1.7906"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.7505"
                        y3="-1.2093"
                        z3="1.2081"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.7506"
                        y3="-1.2092"
                        z3="-1.2081"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.7507"
                        y3="-1.2093"
                        z3="-1.2080"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-4.7507"
                        y3="-1.2092"
                        z3="1.2079"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.1935"
                        y3="-0.4568"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1935"
                        y3="-0.4568"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.5586"
                        y3="3.0033"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.5585"
                        y3="3.0034"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.1941"
                        y3="5.0755"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.1940"
                        y3="5.0756"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.6846"
                        y3="0.3927"
                        z3="2.1578"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.6846"
                        y3="0.3926"
                        z3="-2.1579"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6850"
                        y3="0.3929"
                        z3="-2.1576"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.6850"
                        y3="0.3931"
                        z3="2.1575"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.0319"
                        y3="-1.6480"
                        z3="2.1612"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.0320"
                        y3="-1.6480"
                        z3="-2.1611"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.0333"
                        y3="-1.6484"
                        z3="-2.1606"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.0333"
                        y3="-1.6483"
                        z3="2.1605"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.4292"
                        y3="-4.5160"
                        z3="-0.7848"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.4291"
                        y3="-4.5159"
                        z3="0.7848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
               </bondArray>
               <formula concise="C 24 H 16 N 2 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.39659999999964</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/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14,27,30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,31,33,32,34,17,18,21,22,23,24,19,20,29,30,15,16,11,12,13,14,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,28.1,29.1,31.1,32.1/rA:50SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s9s11;s10s12s13;s11;s12;s11;s12s17;s15;s16;s15;s16;s9s21;s10s22;s19;s20;s19;s20;s1;s2;s25s29;s26s30;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28694.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=000104312.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104312</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 11 11 12 12 12 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 5 6 29 4 7 8 30 49 50 13 23 14 24 13 15 17 14 16 18 14 19 21 20 22 18 35 36 25 27 26 28 23 37 24 38 39 40 31 41 32 42 33 43 34 44 31 33 32 34 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.635 1.4556 1.4547 1.746 1.6351 1.4557 1.4546 1.7458 0.9861 0.9861 1.3492 1.3527 1.3491 1.3528 1.4132 1.4017 1.3979 1.4132 1.4017 1.398 1.3933 1.4538 1.3858 1.4537 1.386 1.3876 1.0865 1.0864 1.3913 1.3914 1.3912 1.3915 1.378 1.0852 1.378 1.0851 1.085 1.085 1.3949 1.0873 1.3948 1.0873 1.3949 1.0873 1.3949 1.0872 1.395 1.3949 1.395 1.395 1.0863 1.0863 1.0863 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 7 7 8 1 2 13 14 13 13 15 14 14 16 9 9 11 10 10 12 11 11 19 12 12 20 11 11 18 12 12 17 15 15 25 16 16 26 15 15 23 16 16 24 9 9 21 10 10 22 19 19 31 20 20 32 19 19 33 20 20 34 1 1 31 2 2 32 25 25 29 26 26 30 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 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 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">5 6 29 6 29 29 7 8 30 8 30 30 49 50 23 24 15 17 17 16 18 18 11 14 14 12 13 13 19 21 21 20 22 22 18 35 35 17 36 36 25 27 27 26 28 28 23 37 37 24 38 38 21 39 39 22 40 40 31 41 41 32 42 42 33 43 43 34 44 44 31 33 33 32 34 34 29 45 45 30 46 46 29 47 47 30 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">106.9506 108.0727 105.2285 120.6558 107.9945 106.9539 106.9466 108.0771 105.2273 120.6502 108.0002 106.9551 115.3833 115.3787 118.9667 118.9731 118.6412 120.5344 120.8244 118.6488 120.5329 120.8183 120.6945 119.8181 119.4874 120.6889 119.8202 119.4909 122.7193 120.2839 116.9968 122.7255 120.2757 116.9987 119.9824 122.6407 117.3769 119.972 122.6403 117.3876 119.7533 119.7423 120.5044 119.7534 119.7442 120.5024 117.3554 122.438 120.2066 117.3572 122.4342 120.2086 124.0583 115.0477 120.8941 124.0562 115.0449 120.8988 119.7494 121.116 119.1345 119.7534 121.1158 119.1306 119.7504 121.1204 119.1291 119.7442 121.1122 119.1435 119.9981 120.0028 119.999 120.0094 120.0074 119.9831 120.0014 118.6679 121.3289 120.0094 118.6742 121.3144 119.9954 118.7309 121.2721 120.0074 118.7268 121.2642</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="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">5 6 29 3 3 5 5 6 6 7 8 30 4 4 7 7 8 8 23 23 13 13 24 24 14 14 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 9 9 11 11 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 11 11 35 35 15 15 27 27 15 15 25 25 16 16 28 28 16 16 26 26 15 15 37 37 16 16 38 38 19 19 41 41 20 20 42 42 19 19 43 43 20 20 44 44 1 1 33 33 1 1 31 31 2 2 34 34 2 2 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">3 3 3 29 29 29 29 29 29 4 4 4 30 30 30 30 30 30 13 13 23 23 14 14 24 24 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 23 23 23 23 24 24 24 24 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">49 49 49 31 33 31 33 31 33 50 50 50 32 34 32 34 32 34 11 14 21 39 12 13 22 40 9 14 9 14 19 21 19 21 18 35 18 35 10 13 10 13 20 22 20 22 17 36 17 36 10 12 10 12 25 27 25 27 23 37 23 37 26 28 26 28 24 38 24 38 12 36 12 36 31 41 31 41 33 43 33 43 32 42 32 42 34 44 34 44 9 39 9 39 10 40 10 40 29 45 29 45 30 46 30 46 29 47 29 47 30 48 30 48 25 45 25 45 27 47 27 47 26 46 26 46 28 48 28 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-52.9074 175.7807 61.781 89.9966 -90.0099 -156.0421 23.9514 -24.7818 155.2117 -52.9116 175.7832 61.7808 90.0014 -90.0126 -156.0399 23.946 -24.782 155.204 -0.0047 -179.9954 0.0104 -179.9987 -0.0146 179.9901 0.0158 -179.9985 -0.0003 179.9905 -179.9954 -0.0046 179.9907 0.0002 -0.0142 179.9952 -0.0049 179.9989 -179.9998 0.0039 0.0047 179.9999 180.0 -0.0048 -179.9946 0.005 0.0101 -179.9903 -0.0047 -179.9984 179.9905 -0.0033 -0.0045 -179.9998 -179.9954 0.0093 -89.9924 90.008 89.9984 -90.0012 0.0048 -179.9998 -179.9862 0.0092 -90.0073 89.9945 89.9931 -90.0051 -0.0043 -179.9964 179.9953 0.0032 0.0095 -179.9965 -179.9941 0.0 -179.9943 0.1374 0.0054 -179.863 179.9969 -0.1345 -0.0028 179.8659 -179.9942 0.1474 0.004 -179.8544 179.9968 -0.1251 -0.0014 179.8767 -0.0104 179.9992 179.9941 0.0037 -0.0062 -179.991 179.9861 0.0012 -0.0086 -179.5198 179.8624 0.3512 -0.0125 -179.5125 179.8488 0.3487 0.0033 179.5558 -179.8679 -0.3155 0.0073 179.5559 -179.8733 -0.3246 -179.9973 -0.4994 0.0092 179.5071 179.9999 0.4591 -0.0066 -179.5474 -179.9957 -0.5091 0.0184 179.5049 179.9983 0.4614 -0.0157 -179.5526</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 29890 NPrTT= 153388 LenC2= 21369 LenP2D= 63828.</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= 388 RedAO= T EigKep= 2.19D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 282</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="144">0.00142 0.00447 0.00967 0.01086 0.01497 0.01757 0.01789 0.01921 0.01927 0.01973 0.01980 0.02036 0.02077 0.02093 0.02094 0.02121 0.02131 0.02147 0.02155 0.02156 0.02156 0.02157 0.02157 0.02167 0.02171 0.02177 0.02180 0.02183 0.02189 0.02195 0.02197 0.02213 0.02220 0.02230 0.02271 0.02321 0.02337 0.02346 0.02360 0.02362 0.02406 0.02768 0.02898 0.08698 0.10391 0.10689 0.13327 0.13367 0.15782 0.15916 0.15936 0.15987 0.15991 0.15992 0.15995 0.15996 0.15997 0.15999 0.15999 0.16000 0.16004 0.16020 0.16096 0.16117 0.16167 0.17990 0.19195 0.19794 0.21780 0.22000 0.22039 0.22411 0.22478 0.22608 0.23005 0.23117 0.23968 0.24010 0.24426 0.24712 0.24828 0.24965 0.24977 0.24986 0.24988 0.24996 0.25000 0.25491 0.25540 0.28683 0.28909 0.30891 0.31979 0.35132 0.35134 0.35140 0.35150 0.35240 0.35244 0.35247 0.35267 0.35321 0.35377 0.35390 0.35398 0.35422 0.35542 0.37775 0.37925 0.39228 0.40035 0.42411 0.42515 0.42737 0.42783 0.44173 0.44524 0.45001 0.45460 0.45722 0.46332 0.46467 0.46485 0.46501 0.46585 0.46687 0.46806 0.46818 0.47168 0.47265 0.47820 0.48067 0.48482 0.50220 0.50331 0.51391 0.52954 0.53688 0.54276 0.55696 0.59507 0.91985 0.93459 0.93883</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.00107842D-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">0.00121291 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="272">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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</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">0.000045 0.000008 0.007949 0.001213</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">-1.698467e-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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 11 11 12 12 12 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 5 6 29 4 7 8 30 49 50 13 23 14 24 13 15 17 14 16 18 14 19 21 20 22 18 35 36 25 27 26 28 23 37 24 38 39 40 31 41 32 42 33 43 34 44 31 33 32 34 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.8587 1.6176 1.6176 1.8717 1.8587 1.6176 1.6176 1.8717 1.0016 1.0016 1.3787 1.3496 1.3787 1.3496 1.4459 1.444 1.4441 1.4459 1.444 1.4441 1.47 1.4936 1.4065 1.4936 1.4065 1.3819 1.094 1.094 1.4227 1.4219 1.4227 1.4219 1.4223 1.0947 1.4223 1.0947 1.0963 1.0963 1.41 1.0946 1.41 1.0946 1.4106 1.0949 1.4106 1.0949 1.4034 1.4029 1.4034 1.4029 1.0943 1.0943 1.0943 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 5 5 6 4 4 4 7 7 8 1 2 13 14 13 13 15 14 14 16 9 9 11 10 10 12 11 11 19 12 12 20 11 11 18 12 12 17 15 15 25 16 16 26 15 15 23 16 16 24 9 9 21 10 10 22 19 19 31 20 20 32 19 19 33 20 20 34 1 1 31 2 2 32 25 25 29 26 26 30 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 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 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">5 6 29 6 29 29 7 8 30 8 30 30 49 50 23 24 15 17 17 16 18 18 11 14 14 12 13 13 19 21 21 20 22 22 18 35 35 17 36 36 25 27 27 26 28 28 23 37 37 24 38 38 21 39 39 22 40 40 31 41 41 32 42 42 33 43 43 34 44 44 31 33 33 32 34 34 29 45 45 30 46 46 29 47 47 30 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">108.6076 108.6318 95.3842 120.7501 110.2857 110.1692 108.609 108.6303 95.3843 120.7501 110.2847 110.1702 107.6516 107.6515 117.5551 117.5552 118.0312 118.9945 122.9545 118.0314 118.9948 122.954 122.8444 117.7344 119.4207 122.8442 117.7347 119.4206 123.0 117.8491 119.1454 122.999 117.8493 119.1462 121.5246 119.1428 119.3203 121.5244 119.1426 119.3207 121.1049 119.7945 119.0269 121.1042 119.7949 119.0272 119.7495 120.4865 119.7217 119.7493 120.4865 119.722 123.9081 115.9867 120.0994 123.9081 115.9867 120.0994 120.9395 119.7239 119.3092 120.9393 119.7239 119.3094 121.0434 119.514 119.4279 121.0432 119.5139 119.4282 118.0232 118.1003 123.8678 118.0233 118.1001 123.8679 117.6071 121.669 120.7113 117.6071 121.6688 120.7115 117.508 121.7075 120.7814 117.508 121.7078 120.7812</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="129">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">5 6 29 3 3 5 5 6 6 7 8 30 4 4 7 7 8 8 23 23 13 13 24 24 14 14 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 9 9 11 11 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 11 11 35 35 15 15 27 27 15 15 25 25 16 16 28 28 16 16 26 26 15 15 37 37 16 16 38 38 19 19 41 41 20 20 42 42 19 19 43 43 20 20 44 44 1 1 33 33 1 1 31 31 2 2 34 34 2 2 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">3 3 3 29 29 29 29 29 29 4 4 4 30 30 30 30 30 30 13 13 23 23 14 14 24 24 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 23 23 23 23 24 24 24 24 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">49 49 49 31 33 31 33 31 33 50 50 50 32 34 32 34 32 34 11 14 21 39 12 13 22 40 9 14 9 14 19 21 19 21 18 35 18 35 10 13 10 13 20 22 20 22 17 36 17 36 10 12 10 12 25 27 25 27 23 37 23 37 26 28 26 28 24 38 24 38 12 36 12 36 31 41 31 41 33 43 33 43 32 42 32 42 34 44 34 44 9 39 9 39 10 40 10 40 29 45 29 45 30 46 30 46 29 47 29 47 30 48 30 48 25 45 25 45 27 47 27 47 26 46 26 46 28 48 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">66.3603 -66.7064 179.8871 90.3561 -90.6761 -157.5251 21.4427 -21.76 157.2078 66.3884 -66.6783 179.9145 90.3476 -90.6845 -157.5322 21.4358 -21.7672 157.2008 0.4074 -179.336 -1.6218 179.2541 0.407 -179.3381 -1.6214 179.2542 1.7891 -178.4716 -176.6398 3.0995 176.3683 -2.7719 -5.2693 175.5904 -0.7608 177.9538 -179.108 -0.3935 1.7887 -178.4703 -176.6424 3.0986 176.3687 -2.7706 -5.2667 175.5939 -0.7599 177.956 -179.1094 -0.3935 -4.775 175.4708 175.4724 -4.2817 -52.883 130.2704 126.2466 -50.5999 1.7142 179.3423 -177.4603 0.1679 -52.8795 130.272 126.2492 -50.5993 1.7128 179.3418 -177.4607 0.1683 -0.4384 -179.1521 -179.1507 2.1356 -177.5181 0.5653 -0.6478 177.4357 177.9184 -3.4827 1.0062 179.6051 -177.519 0.5656 -0.6467 177.4379 177.9189 -3.4815 1.0048 179.6044 0.5483 179.6382 -177.0981 1.9918 0.5488 179.6391 -177.0984 1.9918 -0.0697 178.6433 -178.161 0.552 -0.0698 178.6433 -178.1624 0.5507 -0.6226 -179.9992 -179.2227 1.4007 -0.6217 -179.9988 -179.2225 1.4003 179.3789 0.6529 0.4754 -178.2505 -179.0355 0.3471 -0.1329 179.2497 179.3786 0.6526 0.475 -178.251 -179.0357 0.3475 -0.1329</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.1016"
                                 y3="-3.2453"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.1016"
                                 y3="-3.2452"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.0246"
                                 y3="-4.4754"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.0245"
                                 y3="-4.4754"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.8187"
                                 y3="-3.3092"
                                 z3="-1.2650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.8221"
                                 y3="-3.2762"
                                 z3="1.2635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.8187"
                                 y3="-3.3092"
                                 z3="1.2651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.8222"
                                 y3="-3.2761"
                                 z3="-1.2633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="1.3676" y3="4.1196" z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.3675"
                                 y3="4.1195"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3923"
                                 y3="1.7189"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3923"
                                 y3="1.7189"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.6967"
                                 y3="2.9490"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6966"
                                 y3="2.9490"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7938"
                                 y3="1.7396"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7938"
                                 y3="1.7395"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.6938"
                                 y3="0.5080"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.6938"
                                 y3="0.5079"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5976"
                                 y3="0.5282"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.5976"
                                 y3="0.5282"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.4749"
                                 y3="2.9465"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.4749"
                                 y3="2.9466"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.7202"
                                 y3="4.0995"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.7202"
                                 y3="4.0995"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.9792"
                                 y3="-0.0471"
                                 z3="1.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.9793"
                                 y3="-0.0471"
                                 z3="-1.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.9794"
                                 y3="-0.0470"
                                 z3="-1.2079">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.9794"
                                 y3="-0.0470"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.1362"
                                 y3="-1.7905"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.1363"
                                 y3="-1.7906"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.7505"
                                 y3="-1.2093"
                                 z3="1.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.7506"
                                 y3="-1.2092"
                                 z3="-1.2081">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.7507"
                                 y3="-1.2093"
                                 z3="-1.2080">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.7507"
                                 y3="-1.2092"
                                 z3="1.2079">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.1935"
                                 y3="-0.4568"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1935"
                                 y3="-0.4568"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.5586"
                                 y3="3.0033"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.5585"
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                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a39"
                                 x3="3.1941"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.1940"
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                           <atom elementType="H"
                                 id="a41"
                                 x3="3.6846"
                                 y3="0.3927"
                                 z3="2.1578">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.6846"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.6850"
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                           <atom elementType="H"
                                 id="a45"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.0320"
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                                 id="a47"
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                                 y3="-1.6484"
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                                 x3="-5.0333"
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                           <atom elementType="H"
                                 id="a49"
                                 x3="4.4292"
                                 y3="-4.5160"
                                 z3="-0.7848">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.4291"
                                 y3="-4.5159"
                                 z3="0.7848">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 N 2 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.39659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14,27,30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,31,33,32,34,17,18,21,22,23,24,19,20,29,30,15,16,11,12,13,14,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,28.1,29.1,31.1,32.1/rA:50SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s9s11;s10s12s13;s11;s12;s11;s12s17;s15;s16;s15;s16;s9s21;s10s22;s19;s20;s19;s20;s1;s2;s25s29;s26s30;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.195200 0.000000 6.725916 11.403793 7.581963 11.283811 7.205242 7.177860 12.111645 12.097415 2.411820 4.982446 2.417483 5.019625 2.778201 4.171501 1.385823 6.383843 3.698756 4.829579 2.421411 7.474519 0.000000 11.403902 6.725916 11.283953 7.582041 12.111655 12.097485 7.205399 7.177818 4.982543 2.411810 5.019650 2.417534 4.171601 2.778301 6.383843 1.385997 4.829579 3.698888 7.474551 2.421511 6.949800 0.000000 8.085787 11.479058 8.879142 11.554622 8.560828 8.533578 12.144090 12.126575 1.352749 4.087749 2.725908 4.751833 2.327703 3.605298 2.361047 5.997816 4.123732 4.955299 3.677501 7.257326 1.378035 6.301464 0.000000 11.479122 8.085696 11.554689 8.879116 12.144079 12.126578 8.560843 8.533510 4.087849 1.352848 4.751833 2.725908 3.605393 2.327790 5.997777 2.361147 4.955226 4.123820 7.257326 3.677501 6.301482 1.377952 5.440400 0.000000 4.023969 10.644723 4.707624 10.106258 4.981996 4.302585 11.280035 11.541425 5.063657 6.885293 3.357093 5.781999 4.605480 5.683241 2.461043 7.108143 3.544254 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4.433909 3.359832 6.854476 5.207068 5.998228 4.565167 8.173440 2.147438 7.000555 1.084969 5.994291 5.321251 8.897158 5.321366 8.897018 7.135384 10.795318 6.586303 10.201785 6.586516 10.201721 5.882920 7.060976 2.481103 8.024737 0.000000 12.475799 8.814185 12.600277 9.724831 13.120909 13.102376 9.221974 9.192913 4.660701 2.061609 5.683448 3.809666 4.433957 3.280158 6.854389 3.360018 5.998163 5.207195 8.173413 4.565275 7.000521 2.147451 5.994208 1.085015 8.897040 5.321399 8.897008 5.321454 10.795164 7.135631 10.201741 6.586369 10.201790 6.586502 7.060992 5.882980 8.024789 2.481103 6.388100 0.000000 4.871612 10.661171 5.490832 10.208025 5.936515 4.909634 11.172300 11.642889 4.890100 6.638438 3.416009 5.673645 4.485248 5.512321 2.695057 6.959952 3.689812 4.882642 2.163600 7.596459 3.349792 7.901842 4.395999 7.708415 1.087264 8.382009 3.407078 7.735150 3.395527 9.339786 2.145804 9.222145 3.877059 8.638442 3.403556 5.401340 3.497763 8.911966 5.179107 8.596657 0.000000 10.661191 4.871507 10.208084 5.490758 11.172283 11.642887 5.936568 4.909603 6.638756 4.890324 5.673707 3.416111 5.512564 4.485516 6.959960 2.694977 4.882602 3.689753 7.596461 2.163607 7.901787 3.349816 7.708491 4.396133 8.381952 1.087338 7.735156 3.407164 9.339645 3.395570 9.222090 2.145749 8.638442 3.876976 5.401204 3.403341 8.911986 3.497702 8.596788 5.179381 8.539928 0.000000 4.871563 10.661525 5.490990 10.208335 4.931770 5.916723 11.651100 11.165240 4.890314 6.638565 3.416199 5.673805 4.485497 5.512468 2.695090 6.960038 3.689896 4.882819 2.163804 7.596612 3.349793 7.901812 4.396213 7.708371 3.407065 7.735415 1.087250 8.382311 3.395358 9.340118 3.876889 8.638728 2.145810 9.222491 3.403518 5.401493 3.497637 8.911939 5.179297 8.596617 4.315400 7.369600 0.000000 10.661607 4.871593 10.208495 5.491104 11.651105 11.165221 4.931884 5.916665 6.638455 4.889956 5.673720 3.416059 5.512337 4.485306 6.960049 2.695020 4.882861 3.689945 7.596608 2.163791 7.901770 3.349846 7.708247 4.395995 7.735315 3.407000 8.382281 1.087244 9.340047 3.395593 8.638675 3.876871 9.222544 2.145885 5.401644 3.403758 8.912016 3.497723 8.596484 5.179133 7.369600 4.315400 8.540315 0.000000 2.892400 11.453257 3.558675 10.667569 4.206077 2.581030 11.999971 12.445786 7.166714 8.881845 5.408610 7.568195 6.678045 7.656298 4.599487 8.797092 5.304589 6.488664 3.385703 9.158395 5.310706 9.907015 6.561004 9.889455 2.139967 9.752784 3.875796 9.201930 2.168403 10.396338 1.086298 10.355773 3.409258 9.838729 4.563324 6.696731 5.150585 10.875876 7.297368 10.841805 2.445340 9.939620 4.963008 8.952678 0.000000 11.453349 2.892233 10.667737 3.558614 12.000070 12.445827 4.206035 2.581002 8.882102 7.166796 7.568252 5.408637 7.656476 6.678207 8.797145 4.599321 6.488686 5.304508 9.158442 3.385618 9.906967 5.310659 9.889512 6.561006 9.752749 2.139922 9.202017 3.875736 10.396295 2.168210 10.355736 1.086251 9.838805 3.409081 6.696663 4.563171 10.875910 5.150484 10.841895 7.297511 9.939641 2.445311 8.952730 4.962943 10.952824 0.000000 2.891363 11.454411 3.558239 10.668580 2.597693 4.192135 12.448437 12.000310 7.167752 8.882967 5.409641 7.569333 6.679165 7.657417 4.600275 8.798196 5.305571 6.489766 3.386426 9.159526 5.311381 9.908054 6.561913 9.890479 3.876007 9.203172 2.140753 9.753975 2.167712 10.397536 3.408948 9.839962 1.086333 10.356947 4.564132 6.697781 5.150991 10.876924 7.298208 10.842837 4.963231 8.953629 2.446391 9.940949 4.321800 10.065300 0.000000 11.454420 2.891288 10.668680 3.558257 12.448395 12.000216 2.597688 4.191933 8.882942 7.167522 7.569260 5.409539 7.657347 6.679064 8.798221 4.600175 6.489799 5.305530 9.159502 3.386361 9.908004 5.311463 9.890399 6.561793 9.203046 3.875851 9.753924 2.140634 10.397438 2.167729 9.839844 3.408841 10.356938 1.086333 6.697860 4.564248 10.876986 5.151126 10.842749 7.298174 8.953629 4.963149 9.940887 2.446474 10.065200 4.321600 10.954832 0.000000 2.242246 10.636185 0.986091 9.486290 2.719682 3.385056 11.496683 11.329621 9.195834 10.430221 6.979456 8.566189 8.382959 9.089332 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1285931 0.0492031 0.0370540</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.11273 -0.10814 -0.10146 -0.10116 -0.08440 -0.08432 -0.06033 -0.04359 -0.04354 -0.03353 -0.00222 0.01532 0.01542 0.02263 0.02274 0.05010 0.05067 0.05794 0.06312 0.06512 0.06907 0.06969 0.07575 0.08281 0.08365 0.09063 0.09616 0.10918 0.11323 0.11605 0.11651 0.12190 0.12553 0.13064 0.13509 0.14093 0.15122 0.15588 0.15686 0.15865 0.16051 0.17601 0.17676 0.17966 0.18177 0.18255 0.18650 0.19577 0.20603 0.20859 0.21606 0.22347 0.23070 0.24348 0.25200 0.25226 0.25463 0.25974 0.26361 0.26446 0.26887 0.27098 0.27652 0.28715 0.29230 0.29511 0.30090 0.30601 0.30753 0.30999 0.31110 0.31357 0.31922 0.32103 0.32371 0.32938 0.33786 0.33899 0.34142 0.34798 0.34915 0.35622 0.35687 0.35763 0.36595 0.36680 0.37365 0.37647 0.38513 0.38826 0.39322 0.39581 0.39626 0.39656 0.40494 0.40963 0.41602 0.41621 0.41816 0.42513 0.42606 0.43038 0.43098 0.44028 0.44873 0.45010 0.45246 0.45760 0.48456 0.48510 0.48997 0.49563 0.50588 0.50673 0.51399 0.52685 0.54318 0.54527 0.54569 0.55205 0.55652 0.56632 0.56676 0.57125 0.57399 0.58054 0.58498 0.59372 0.59635 0.60425 0.60624 0.60753 0.61388 0.61629 0.62148 0.62294 0.63775 0.64942 0.64945 0.65147 0.65258 0.66450 0.66852 0.68684 0.69144 0.69637 0.70271 0.70516 0.70792 0.72108 0.72730 0.73042 0.74123 0.74162 0.74791 0.76133 0.78153 0.78595 0.79105 0.79194 0.79894 0.79966 0.81051 0.83156 0.83186 0.84022 0.84869 0.84946 0.84954 0.87118 0.87458 0.89578 0.90282 0.91118 0.92520 0.92771 0.93604 0.94263 0.94669 0.96066 0.96624 0.97065 0.98674 0.99847 1.00951 1.01210 1.01327 1.02365 1.05012 1.08711 1.09579 1.09588 1.11777 1.14474 1.15144 1.15813 1.17413 1.18037 1.18843 1.20298 1.22665 1.24765 1.25787 1.26110 1.32697 1.34930 1.35008 1.38761 1.38868 1.44181 1.45289 1.46267 1.47710 1.48011 1.49162 1.50317 1.52811 1.65860 1.66280 4.99725 4.99749 5.03706 5.03722 5.13180 5.13186 7.30151 7.31694 22.23721 22.36053 22.40523 22.46441 22.47673 22.51797 22.52736 22.53111 22.53259 22.56918 22.57508 22.59465 22.64358 22.64565 22.66386 22.66987 22.67694 22.68267 22.74729 22.76410 22.76794 22.77480 22.78099 22.82463 31.53189 31.55334 41.39757 41.39760 41.49299 41.49313 41.51883 41.51914 191.55504 191.57299</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.416487"
                                 y3="-2.253202"
                                 z3="1.759605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.41642"
                                 y3="-2.253054"
                                 z3="-1.759594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.309221"
                                 y3="-0.99243"
                                 z3="-1.946785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.309363"
                                 y3="-0.992204"
                                 z3="1.946662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.865571"
                                 y3="-5.212651"
                                 z3="-1.059305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.865411"
                                 y3="-5.212654"
                                 z3="1.058623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 N 2 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.39659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14,27,30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,31,33,32,34,17,18,21,22,23,24,19,20,29,30,15,16,11,12,13,14,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,28.1,29.1,31.1,32.1/rA:50SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s9s11;s10s12s13;s11;s12;s11;s12s17;s15;s16;s15;s16;s9s21;s10s22;s19;s20;s19;s20;s1;s2;s25s29;s26s30;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.045375 7.471806 0.000000 6.918045 11.803946 7.600213 11.616614 7.393842 7.677581 12.888198 12.230673 2.446623 5.034581 2.441451 5.127235 2.781368 4.251312 1.406477 6.527166 3.788421 4.905519 2.501078 7.662943 0.000000 11.804041 6.918069 11.616763 7.600256 12.888305 12.230735 7.393858 7.677601 5.034579 2.446624 5.127240 2.441449 4.251315 2.781371 6.527174 1.406476 4.905515 3.788415 7.662971 2.501088 7.032344 0.000000 8.327188 11.835565 8.952914 11.836491 8.812886 9.045903 12.809343 12.309090 1.349630 4.104425 2.787323 4.849452 2.333214 3.668641 2.446668 6.120690 4.227521 5.039366 3.809023 7.424970 1.422255 6.353317 0.000000 11.835639 8.327209 11.836608 8.952943 12.809423 12.309136 8.812904 9.045923 4.104424 1.349630 4.849459 2.787320 3.668645 2.333216 6.120700 2.446666 5.039366 4.227518 7.424994 3.809030 6.353320 1.422256 5.453879 0.000000 4.128103 10.576469 4.684991 9.853076 5.244772 4.535784 11.773653 11.055050 5.240419 6.822864 3.203211 5.550508 4.555169 5.574824 2.539794 6.887923 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4.147612 8.616610 3.443419 10.059599 1.094912 10.766395 3.401852 9.668649 3.932686 10.984320 2.169369 6.552846 4.320097 9.917947 2.605521 9.324550 4.721992 7.808020 4.349296 10.407287 0.000000 2.929410 11.131449 3.579208 10.074940 4.414084 2.691367 12.336750 11.623544 7.396611 8.796977 5.299735 7.265625 6.654668 7.525561 4.729007 8.461923 4.965888 6.040025 3.464946 8.748392 5.751660 9.601688 6.993604 9.702611 2.192282 8.663697 3.931680 9.493105 2.176222 9.975115 1.094348 9.312035 3.458831 10.090605 4.107031 6.140686 5.785212 10.545184 7.847900 10.698780 2.520540 8.341833 5.026580 9.773277 0.000000 11.131330 2.929414 10.074884 3.579044 12.336683 11.623355 4.414113 2.691455 8.796875 7.396589 7.265469 5.299667 7.525456 6.654610 8.461744 4.728996 6.039832 4.965728 8.748206 3.464942 9.601513 5.751682 9.702473 6.993616 8.663609 2.192280 9.492872 3.931682 9.974974 2.176224 9.311964 1.094348 10.090388 3.458833 6.140431 4.106817 10.544995 5.785268 10.698648 7.847934 8.341833 2.520540 9.772995 5.026582 9.508154 0.000000 2.932046 13.183917 3.579345 12.534059 2.698972 4.416108 14.593610 13.248488 7.375828 9.505532 5.864824 8.463907 7.094695 8.330325 4.713967 9.834715 6.112521 7.425924 3.465856 10.377485 5.135836 10.841430 6.508455 10.647827 3.934020 10.012906 2.193122 11.532926 2.176493 11.913186 3.459499 10.840360 1.094321 12.268376 5.434913 7.823807 4.669706 11.878873 7.069880 11.567196 5.028109 9.254298 2.523881 11.961461 4.348484 10.801092 0.000000 13.184062 2.932037 12.534290 3.579499 14.593772 13.248588 2.698879 4.416076 9.505544 7.375848 8.463905 5.864823 8.330330 7.094703 9.834723 4.713975 7.425909 6.112505 10.377516 3.465856 10.841442 5.135865 10.647841 6.508487 10.013044 3.934022 11.532920 2.193126 11.913296 2.176491 10.840532 3.459499 12.268404 1.094321 7.823784 5.434888 11.878890 4.669743 11.567214 7.069921 9.254511 5.028112 11.961397 2.523890 10.801341 4.348484 13.205590 0.000000 2.363720 12.613937 1.001636 11.497375 3.043436 3.046608 14.063424 12.602236 10.462880 11.928876 8.274156 10.136884 9.712820 10.574498 7.621435 11.253860 7.763057 8.754777 6.181267 11.250465 8.581751 12.540623 9.942877 12.798713 5.640011 10.642025 5.644863 12.141878 3.661566 11.859377 4.404780 10.969215 4.407781 12.438685 6.705542 8.607625 8.417582 13.430583 10.741756 13.853368 6.405163 10.108726 6.399847 12.725434 4.336409 10.722358 4.335287 13.231669 0.000000 12.613630 2.363719 11.497104 1.001636 14.063126 12.601915 3.043678 3.046366 11.928725 10.462867 10.136640 8.274056 10.574334 9.712731 11.253576 7.621434 8.754500 7.762846 11.250146 6.181268 12.540363 8.581835 12.798512 9.942942 10.641834 5.639849 12.141466 5.645026 11.859064 3.661566 10.969023 4.404567 12.438269 4.407991 8.607269 6.705302 13.430301 8.417739 13.853181 10.741871 10.108669 6.404903 12.724956 6.400103 10.722274 4.336030 13.231192 4.335656 11.920636 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1276760 0.0437284 0.0337263</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= 355 355 355 355 355 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 29890 NPrTT= 153388 LenC2= 20664 LenP2D= 61560.</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= 388 RedAO= T EigKep= 2.64D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 350 350 350 350 350 MxSgAt= 50 MxSgA2= 50.</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">-2277.54204369336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2277.43547745531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106566238044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.26306920782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.827591752503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.40489647056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141827262745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.57933826930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174441798740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59146887007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012130600772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59380026498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002331394911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59430466832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000504403339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59435441339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049745065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59435978166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005368271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59398953447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000370247191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59402786082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038326356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59401589630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011964525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59402889588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012999579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59402941318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000517301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59402941649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59402941683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59402941675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.59402941672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-2278.59402942</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">2.274353622991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.246341626870e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.352859246991e+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=      474938 IEndB=      474938 NGot=   402653184 MDV=   402345819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345819 LenY=   402194834</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">1.14104788e-04 1.32851184e+00 -5.76084010e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.062114025 0.043950616 -0.001145444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062142068 0.043816267 0.001421948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058231825 -0.064023597 0.013290454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058170001 -0.063958829 -0.013304628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083211427 -0.008525758 -0.147804003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075672005 -0.014051880 0.141900125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083127144 -0.008520911 0.147692313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075773234 -0.014063598 -0.142064608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010236803 0.027440615 0.000017583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010322128 0.027517147 -0.000020975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009809909 -0.001431962 0.000014598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009778755 -0.001513341 -0.000023145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036783711 0.003738062 -0.000006059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036810605 0.003682667 0.000007123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016567407 0.006453320 -0.000065051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016568592 0.006651855 0.000076612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030010640 -0.027124379 -0.000050359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030011035 -0.026962106 0.000053796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006946605 -0.000919520 -0.000311946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006918186 -0.000959550 0.000383393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013282085 -0.009379003 0.000011374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013197896 -0.009549029 -0.000007082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023596133 0.030213662 -0.000013564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023695067 0.030266821 0.000025626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004383431 -0.005897770 0.010599518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004338854 -0.005843771 -0.010686515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003916416 -0.005431028 -0.010914427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003877689 -0.005347836 0.010816660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032228357 0.035870801 0.000185029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032324235 0.036046724 -0.000097686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002321575 -0.004321315 0.013927331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368855 -0.004421330 -0.013915111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001371279 -0.005022549 -0.013483863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001426669 -0.005127720 0.013473690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007184118 -0.002088437 0.000060903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007200031 -0.002144048 -0.000061581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005676957 -0.002144838 0.000007206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005748608 -0.002142093 -0.000012275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003514306 0.007248216 0.000004581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003500194 0.007216512 -0.000005972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002258639 0.003229538 0.003088879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002240390 0.003215744 -0.003043485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002251915 0.003348924 -0.003117648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247895 0.003331449 0.003128579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004593740 -0.004688649 0.003482964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004596612 -0.004685701 -0.003525630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004999531 -0.003771862 -0.004290513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005001661 -0.003774396 0.004294873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001637946 -0.002702116 -0.005426563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001640035 -0.002700014 0.005432977</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.147804003</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032222746</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152563653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154067768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015041153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154006802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000609663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154077829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000710271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154085942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154088347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154088604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154088647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77154088655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-2278.77154089</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.269742308914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.219253532578e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.221584056258e+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=      474938 IEndB=      474938 NGot=   402653184 MDV=   402345819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345819 LenY=   402194834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="388">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388</array>
                     <array dataType="xsd:string" dictRef="x:label" size="388">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="388">-88.332770 -88.332770 -18.814083 -18.814083 -18.796685 -18.796685 -18.796624 -18.796624 -14.015391 -14.015386 -9.987987 -9.987986 -9.969326 -9.969153 -9.966945 -9.966937 -9.962136 -9.962131 -9.960856 -9.960855 -9.960754 -9.960752 -9.956943 -9.956937 -9.955576 -9.955560 -9.954140 -9.954138 -9.953883 -9.953882 -9.940034 -9.940030 -9.939121 -9.938712 -7.923310 -7.923308 -5.942892 -5.942892 -5.941999 -5.941998 -5.940424 -5.940424 -1.015682 -1.015679 -0.929629 -0.929629 -0.912758 -0.912758 -0.898244 -0.878676 -0.837912 -0.837396 -0.801682 -0.784185 -0.773682 -0.734056 -0.733272 -0.728815 -0.728207 -0.706944 -0.701432 -0.666216 -0.665604 -0.621803 -0.615602 -0.603972 -0.598716 -0.594443 -0.589012 -0.569502 -0.549780 -0.527135 -0.523334 -0.510410 -0.498563 -0.495539 -0.489331 -0.484411 -0.469540 -0.467236 -0.463743 -0.460296 -0.445985 -0.444565 -0.439412 -0.426193 -0.425884 -0.425069 -0.422062 -0.421692 -0.418203 -0.417264 -0.402486 -0.401367 -0.388867 -0.382073 -0.381759 -0.378988 -0.377459 -0.366770 -0.365556 -0.362395 -0.354716 -0.353754 -0.346285 -0.337234 -0.325703 -0.305396 -0.299334 -0.297927 -0.297912 -0.287674 -0.286931 -0.278450 -0.278275 -0.276059 -0.275721 -0.269535 -0.269503 -0.269201 -0.267152 -0.258153 -0.258153 -0.246834 -0.230971 -0.225448 -0.206322 -0.134513 -0.133891 -0.117277 -0.115539 -0.097086 -0.094238 -0.085018 -0.084845 -0.068145 -0.056598 -0.047750 -0.036917 -0.016545 -0.015356 -0.006755 0.001712 0.001951 0.039118 0.039216 0.043547 0.052958 0.061121 0.067270 0.068524 0.084711 0.091061 0.093556 0.112144 0.112951 0.114521 0.114848 0.121982 0.124903 0.132786 0.135355 0.138050 0.142247 0.147529 0.147621 0.150236 0.162137 0.165102 0.173327 0.175937 0.178780 0.179329 0.182862 0.197273 0.203865 0.207381 0.216070 0.223014 0.236659 0.245644 0.247241 0.250765 0.257198 0.258955 0.262560 0.268275 0.271617 0.275198 0.278123 0.283076 0.287400 0.291991 0.295830 0.299812 0.301291 0.308738 0.310165 0.315949 0.318462 0.320335 0.322050 0.325736 0.327097 0.336150 0.342460 0.347534 0.347875 0.352003 0.353787 0.357003 0.360753 0.362126 0.364316 0.367736 0.368930 0.373215 0.374554 0.380820 0.381713 0.390594 0.392667 0.397225 0.406655 0.412207 0.414533 0.415211 0.420687 0.422348 0.431567 0.434102 0.437562 0.440437 0.446069 0.448496 0.458165 0.473580 0.480082 0.488957 0.494641 0.496378 0.510670 0.512183 0.523113 0.524379 0.525393 0.527684 0.542287 0.547824 0.560201 0.567792 0.572382 0.577134 0.581692 0.584081 0.585047 0.586552 0.593279 0.593715 0.597712 0.602107 0.602143 0.612355 0.613820 0.615710 0.624296 0.637990 0.652428 0.663771 0.666404 0.671656 0.679070 0.692574 0.695037 0.707333 0.712260 0.717829 0.722648 0.723297 0.736002 0.743571 0.765274 0.772666 0.781586 0.781812 0.782731 0.785033 0.788028 0.792363 0.796272 0.803913 0.815426 0.819644 0.821824 0.836917 0.843549 0.864072 0.880678 0.892446 0.897104 0.921020 0.930440 0.938422 0.939381 0.944324 0.949069 0.957453 0.964039 0.974480 0.978337 0.995138 1.013206 1.015867 1.018308 1.025963 1.039847 1.069402 1.102315 1.104106 1.125736 1.141298 1.141773 1.158237 1.170875 1.174531 1.183620 1.189091 1.195778 1.214075 1.260706 1.262723 1.284687 1.284992 1.314957 1.347371 1.357253 1.370886 1.373932 1.406375 1.432055 1.443137 1.457504 1.477516 1.506071 1.577003 1.577104 4.995814 4.996065 5.036222 5.036416 5.067152 5.067199 7.295070 7.303496 22.230833 22.343747 22.399659 22.461564 22.478490 22.512196 22.518413 22.529623 22.529704 22.558389 22.559562 22.590616 22.627187 22.633229 22.652127 22.653332 22.669071 22.670673 22.719084 22.731329 22.740435 22.741792 22.751126 22.774576 31.521495 31.543024 41.342004 41.342038 41.396393 41.396518 41.435786 41.435869 191.527752 191.537178</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="388">121.098350 121.098357 29.119336 29.119336 29.118347 29.118347 29.118360 29.118360 22.044999 22.045549 15.952789 15.952930 15.953409 15.952193 15.953378 15.954207 15.953059 15.953620 15.954041 15.954109 15.954345 15.954562 15.954363 15.955040 15.951801 15.953650 15.953863 15.954118 15.954183 15.954360 15.952923 15.953440 15.952648 15.953574 18.407930 18.407926 17.470559 17.470559 17.476485 17.476485 17.477162 17.477163 2.583403 2.583481 2.776964 2.776969 2.869481 2.869481 1.778384 1.831736 1.536918 1.541110 1.624944 1.698081 1.618854 1.826522 1.888105 1.626209 1.630866 1.700709 1.765794 2.294885 2.378079 1.691725 1.633580 1.645355 1.621464 1.595064 1.828332 1.641038 1.476322 1.531228 1.250214 1.679758 1.804756 1.312189 2.223493 2.235566 1.498756 1.619497 1.486121 1.471393 1.470009 1.351169 1.366138 1.464643 1.511623 1.620217 2.190535 2.182396 1.547079 1.295801 1.092632 1.405085 1.456525 1.848886 2.140483 1.097497 1.338008 1.178688 1.638882 1.686846 1.377755 1.385431 1.530344 1.566208 1.163039 1.232407 1.407277 2.177337 2.164182 2.207424 2.204484 1.891490 1.938410 1.327335 1.331628 2.221960 2.181026 1.655894 1.561905 2.477530 2.477313 1.328410 1.329253 1.865006 1.987920 3.074570 3.163481 1.931917 1.911314 1.906803 1.920274 1.426393 1.456944 1.953502 2.499822 2.364438 1.904536 2.839653 2.779943 1.692973 3.030436 3.014714 1.483094 1.483151 1.866830 1.796204 1.810960 1.269794 1.271536 1.260794 1.327334 1.353662 1.257450 1.675199 1.266579 1.319093 1.666754 1.617728 1.351357 1.405264 1.452616 1.589520 1.440025 1.573445 1.392348 1.315286 1.353180 0.902240 1.266826 1.277737 1.037529 1.238245 1.654150 1.264088 1.214876 1.677572 1.512765 1.333119 2.012522 1.542839 1.651937 1.753106 1.533195 1.350709 1.550817 1.653446 1.683431 1.785568 1.469841 1.571764 1.478899 1.554108 1.700749 1.760950 1.979906 1.409249 1.884097 1.408566 1.654265 1.912052 1.863208 1.749669 1.799885 2.027004 1.910610 1.820387 2.155131 1.738841 1.836582 1.949136 2.151557 2.020586 1.969854 2.079904 1.614739 1.807261 1.983011 2.202718 2.205895 1.840734 1.606420 2.057755 2.043825 2.146819 1.899364 1.823556 2.522844 2.222617 1.847644 2.024385 1.738748 2.366326 2.151731 1.879731 2.124153 2.216599 2.102823 2.147585 2.416215 2.523935 2.335474 2.536624 2.285523 2.483310 2.431678 2.497784 2.628884 2.219377 2.889878 2.671506 2.540302 2.457340 2.806127 2.703220 2.439101 2.362497 2.937702 2.675553 2.469753 2.883412 3.256398 2.243038 2.341363 2.355326 2.035942 1.929833 2.183218 2.693290 2.174533 2.459730 2.527020 2.585442 2.326721 2.312390 2.625928 2.245122 2.385595 2.266150 2.383352 2.524153 2.391732 2.492442 2.193431 2.499785 2.695658 2.661703 2.624438 2.643977 2.636751 2.541076 2.414058 2.459469 2.892268 2.911287 2.648120 2.627124 2.358007 2.752256 2.863047 2.744292 2.960954 3.046915 2.996937 3.038756 2.878797 3.058276 2.944355 3.028318 2.935394 3.036623 3.070144 2.950126 2.919109 2.668001 2.986322 3.094262 2.972368 2.833409 2.721070 2.611011 2.822614 2.913042 2.871603 2.992500 2.748897 2.855119 2.912445 2.749177 3.155232 4.652335 4.669483 2.928780 3.060039 3.563453 4.648274 4.213878 2.960204 3.068776 3.063823 2.954282 3.721427 4.052544 4.776298 4.774334 13.805540 13.805569 13.877179 13.878050 13.878479 13.878446 29.713648 29.717688 57.410387 57.405398 57.406532 57.409532 57.406567 57.409247 57.408351 57.407851 57.407591 57.406933 57.406539 57.411323 57.399972 57.398520 57.402738 57.400131 57.397945 57.397855 57.400651 57.390254 57.385219 57.379570 57.401579 57.379825 80.069425 80.067781 105.861232 105.861234 105.855799 105.855773 105.853075 105.853050 495.323141 495.333567</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.269742308914D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21555.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T21:09:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.39659999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14,27,30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,31,33,32,34,17,18,21,22,23,24,19,20,29,30,15,16,11,12,13,14,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,28.1,29.1,31.1,32.1/rA:50SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s9s11;s10s12s13;s11;s12;s11;s12s17;s15;s16;s15;s16;s9s21;s10s22;s19;s20;s19;s20;s1;s2;s25s29;s26s30;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104312</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H16N2O6S2)]</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="6.53862"
                        y3="-3.19599"
                        z3="-0.02622"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.53868"
                        y3="-3.19578"
                        z3="0.02611"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.41334"
                        y3="-4.32194"
                        z3="-0.98581"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.41337"
                        y3="-4.32181"
                        z3="0.98556"/>
                  <atom elementType="O"
                        id="a5"
                        x3="7.87185"
                        y3="-2.9295"
                        z3="-0.90257"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.64283"
                        y3="-3.74175"
                        z3="1.49298"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-7.87187"
                        y3="-2.9293"
                        z3="0.90254"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.64298"
                        y3="-3.74146"
                        z3="-1.49311"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.36312"
                        y3="4.19268"
                        z3="-0.19933"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.36299"
                        y3="4.19275"
                        z3="0.19943"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44189"
                        y3="1.71486"
                        z3="-0.10946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.44188"
                        y3="1.71494"
                        z3="0.10952"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.73074"
                        y3="2.97345"
                        z3="-0.07942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.73066"
                        y3="2.97348"
                        z3="0.07952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.88011"
                        y3="1.75086"
                        z3="-0.23301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.88009"
                        y3="1.75101"
                        z3="0.23305"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.68909"
                        y3="0.48389"
                        z3="-0.05007"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.68916"
                        y3="0.48392"
                        z3="0.05008"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.73074"
                        y3="0.52367"
                        z3="-0.19605"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.73077"
                        y3="0.52384"
                        z3="0.19606"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.49599"
                        y3="3.00716"
                        z3="-0.37649"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.49593"
                        y3="3.00733"
                        z3="0.3765"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.70329"
                        y3="4.18789"
                        z3="-0.35885"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.70316"
                        y3="4.18802"
                        z3="0.3589"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.62889"
                        y3="-0.40927"
                        z3="0.87319"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.62886"
                        y3="-0.40912"
                        z3="-0.87317"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.70718"
                        y3="0.31009"
                        z3="-1.20741"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.70725"
                        y3="0.31029"
                        z3="1.20736"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.40468"
                        y3="-1.70881"
                        z3="-0.10132"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.40473"
                        y3="-1.70861"
                        z3="0.10126"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.46963"
                        y3="-1.53976"
                        z3="0.93149"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.46961"
                        y3="-1.53959"
                        z3="-0.9315"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.55415"
                        y3="-0.81739"
                        z3="-1.17428"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.55424"
                        y3="-0.81718"
                        z3="1.1742"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.22208"
                        y3="-0.46979"
                        z3="-0.10665"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.2222"
                        y3="-0.46973"
                        z3="0.1066"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.58445"
                        y3="3.08546"
                        z3="-0.46282"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.58438"
                        y3="3.08568"
                        z3="0.46281"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.1780"
                        y3="5.17042"
                        z3="-0.46425"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.17783"
                        y3="5.17058"
                        z3="0.46429"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.91017"
                        y3="-0.23385"
                        z3="1.6799"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.91006"
                        y3="-0.23374"
                        z3="-1.67982"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.78816"
                        y3="1.01957"
                        z3="-2.03742"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.78826"
                        y3="1.01977"
                        z3="2.03736"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.41649"
                        y3="-2.2532"
                        z3="1.75961"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.41642"
                        y3="-2.25305"
                        z3="-1.75959"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.30922"
                        y3="-0.99243"
                        z3="-1.94679"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.30936"
                        y3="-0.9922"
                        z3="1.94666"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.86557"
                        y3="-5.21265"
                        z3="-1.0593"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.86541"
                        y3="-5.21265"
                        z3="1.05862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
               </bondArray>
               <formula concise="C 24 H 16 N 2 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.39659999999964</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/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14,27,30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,31,33,32,34,17,18,21,22,23,24,19,20,29,30,15,16,11,12,13,14,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,28.1,29.1,31.1,32.1/rA:50SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s9s11;s10s12s13;s11;s12;s11;s12s17;s15;s16;s15;s16;s9s21;s10s22;s19;s20;s19;s20;s1;s2;s25s29;s26s30;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32254.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=000104312-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104312</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000085 0.000026 0.064559 0.014441</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">-5.475298e-06</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">3422.4373648251</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">904</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">127</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="6.538615"
                                 y3="-3.195993"
                                 z3="-0.026217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.538682"
                                 y3="-3.195777"
                                 z3="0.026111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.413344"
                                 y3="-4.321941"
                                 z3="-0.985813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.413372"
                                 y3="-4.321813"
                                 z3="0.985561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.871854"
                                 y3="-2.929502"
                                 z3="-0.902573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.642827"
                                 y3="-3.74175"
                                 z3="1.492977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-7.871871"
                                 y3="-2.929295"
                                 z3="0.902537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.642977"
                                 y3="-3.741461"
                                 z3="-1.493108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.363123"
                                 y3="4.19268"
                                 z3="-0.199333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.362993"
                                 y3="4.192748"
                                 z3="0.199426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.441885"
                                 y3="1.714862"
                                 z3="-0.10946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.441875"
                                 y3="1.714938"
                                 z3="0.109522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.730736"
                                 y3="2.973445"
                                 z3="-0.079422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.730662"
                                 y3="2.973483"
                                 z3="0.079517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.880108"
                                 y3="1.750862"
                                 z3="-0.233012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.880094"
                                 y3="1.751006"
                                 z3="0.233047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.689091"
                                 y3="0.483887"
                                 z3="-0.050067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.689155"
                                 y3="0.483923"
                                 z3="0.050079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.730743"
                                 y3="0.523669"
                                 z3="-0.196054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.730767"
                                 y3="0.523839"
                                 z3="0.196058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.49599"
                                 y3="3.007159"
                                 z3="-0.376486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.495925"
                                 y3="3.00733"
                                 z3="0.376501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.703285"
                                 y3="4.187886"
                                 z3="-0.358846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.70316"
                                 y3="4.188019"
                                 z3="0.358896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.628891"
                                 y3="-0.409274"
                                 z3="0.873193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.628856"
                                 y3="-0.409123"
                                 z3="-0.873165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.707176"
                                 y3="0.31009"
                                 z3="-1.207405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.707252"
                                 y3="0.310285"
                                 z3="1.207363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.404682"
                                 y3="-1.708809"
                                 z3="-0.101322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.404727"
                                 y3="-1.708614"
                                 z3="0.101262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.469632"
                                 y3="-1.539756"
                                 z3="0.931494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.469611"
                                 y3="-1.539594"
                                 z3="-0.931499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.554148"
                                 y3="-0.81739"
                                 z3="-1.17428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.554243"
                                 y3="-0.817179"
                                 z3="1.1742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.222077"
                                 y3="-0.469794"
                                 z3="-0.10665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.222203"
                                 y3="-0.469728"
                                 z3="0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.584446"
                                 y3="3.085458"
                                 z3="-0.462822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.58438"
                                 y3="3.085677"
                                 z3="0.462808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.177998"
                                 y3="5.170421"
                                 z3="-0.464246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.177827"
                                 y3="5.170576"
                                 z3="0.464294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.910166"
                                 y3="-0.233854"
                                 z3="1.679904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.91006"
                                 y3="-0.233737"
                                 z3="-1.679821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.788156"
                                 y3="1.019565"
                                 z3="-2.037416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.788264"
                                 y3="1.019773"
                                 z3="2.037361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.416487"
                                 y3="-2.253202"
                                 z3="1.759605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.41642"
                                 y3="-2.253054"
                                 z3="-1.759594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.309221"
                                 y3="-0.99243"
                                 z3="-1.946785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.309363"
                                 y3="-0.992204"
                                 z3="1.946662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.865571"
                                 y3="-5.212651"
                                 z3="-1.059305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.865411"
                                 y3="-5.212654"
                                 z3="1.058623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 N 2 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.39659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14,27,30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,31,33,32,34,17,18,21,22,23,24,19,20,29,30,15,16,11,12,13,14,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,28.1,29.1,31.1,32.1/rA:50SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s9s11;s10s12s13;s11;s12;s11;s12s17;s15;s16;s15;s16;s9s21;s10s22;s19;s20;s19;s20;s1;s2;s25s29;s26s30;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 13.077402 0.000000 1.858714 12.047538 0.000000 12.047454 1.858716 11.004731 0.000000 1.617573 14.442884 2.826674 13.490768 0.000000 1.617610 13.274109 2.827128 12.080806 2.812279 0.000000 14.442847 1.617569 13.490822 2.826697 15.846870 14.549404 0.000000 13.274173 1.617614 12.080943 2.827108 14.549513 13.617242 2.812278 0.000000 9.022648 10.820289 9.461586 10.946298 9.673862 9.679585 11.714169 11.345576 0.000000 10.820343 9.022644 10.946390 9.461571 11.714233 11.345602 9.673849 9.679596 2.755126 0.000000 7.078141 9.371350 7.278975 9.199732 7.971427 7.706635 10.456500 9.851443 2.480698 3.755352 0.000000 9.371440 7.078101 9.199875 7.278914 10.456611 9.851487 7.971363 7.706632 3.755344 2.480695 2.892062 0.000000 8.473267 9.534929 8.716136 9.597137 9.301501 9.084003 10.479095 10.072741 1.378704 2.438884 1.445914 2.517892 0.000000 9.534988 8.473235 9.597237 8.716079 10.479170 10.072763 9.301452 9.084002 2.438880 1.378705 2.517896 1.445911 1.470016 0.000000 6.156201 10.641898 6.622910 10.351044 6.875438 6.877927 11.781273 11.065379 2.874866 4.914643 1.443969 4.335684 2.477519 3.824936 0.000000 10.641997 6.156196 10.351204 6.622908 11.781391 11.065433 6.875411 6.877943 4.914633 2.874862 4.335680 1.443964 3.824930 2.477515 5.779026 0.000000 6.910790 8.110884 6.803688 7.836283 7.998129 7.462169 9.265384 8.584588 3.772499 4.246051 1.444135 2.466165 2.490079 2.868899 2.537568 3.798003 0.000000 8.110996 6.910697 7.836447 6.803562 9.265522 8.584651 7.998009 7.462124 4.246049 3.772499 2.466170 1.444133 2.868899 2.490080 3.798014 2.537556 1.381880 0.000000 4.663569 10.924501 5.189875 10.415841 5.438047 5.433862 12.155267 11.291047 4.366609 6.290047 2.581726 5.316811 3.874925 5.097221 1.493636 6.737481 3.045413 4.426924 0.000000 10.924594 4.663562 10.416005 5.189876 12.155384 11.291089 5.438013 5.433878 6.290027 4.366607 5.316785 2.581711 5.097202 3.874915 6.737459 1.493637 4.426886 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3.208203 4.485626 1.422690 7.449415 3.640244 7.917253 4.848561 7.841841 0.000000 10.576456 4.128102 9.853132 4.684923 11.773679 11.054976 5.244765 4.535828 6.822792 5.240401 5.550403 3.203154 5.574750 4.555124 6.887811 2.539785 4.485490 3.208076 7.449314 1.422688 7.917140 3.640259 7.841749 4.848567 7.464895 0.000000 4.128195 11.844070 4.690788 11.344123 4.539060 5.239868 13.159707 12.054985 5.222395 7.341741 3.720348 6.443502 4.917101 6.190308 2.522587 7.856068 4.185050 5.543633 1.421924 8.556534 3.071088 8.779221 4.446677 8.509096 2.451341 8.373674 0.000000 11.844207 4.128191 11.344338 4.690856 13.159862 12.055076 4.539010 5.239868 7.341746 5.222406 6.443504 3.720348 6.190311 4.917106 7.856079 2.522593 5.543626 4.185040 8.556569 1.421923 8.779230 3.071107 8.509104 4.446696 8.373811 2.451343 9.719185 0.000000 1.871673 12.036248 2.758778 11.182102 2.866885 2.864898 13.370272 12.296944 7.153417 8.984445 5.236922 7.657796 6.615871 7.720039 4.284873 8.984411 5.200706 6.478105 2.791953 9.409016 5.095015 10.084200 6.491138 10.036009 2.406638 9.159134 2.405387 10.394258 0.000000 12.036277 1.871672 11.182212 2.758780 13.370335 12.296913 2.866863 2.864916 8.984399 7.153413 7.657721 5.236886 7.719989 6.615844 8.984331 4.284870 6.478007 5.200621 9.408948 2.791948 10.084122 5.095038 10.035949 6.491157 9.159171 2.406637 10.394150 2.405386 10.811307 0.000000 2.817982 11.168935 3.508164 10.267255 4.107348 3.144331 12.419515 11.585175 6.617401 8.210788 4.565455 6.798131 5.947292 6.938173 3.835470 8.083033 4.398987 5.611172 2.464760 8.487982 4.830448 9.188803 6.131137 9.196968 1.410048 8.373806 2.837824 9.365573 1.403427 9.910639 0.000000 11.168896 2.817980 10.267288 3.508069 12.419518 11.585070 4.107351 3.144383 8.210714 6.617387 6.798016 4.565401 6.938095 5.947248 8.082905 3.835463 5.611025 4.398859 8.487858 2.464758 9.188678 4.830471 9.196869 6.131152 8.373785 1.410048 9.365408 2.837826 9.910575 1.403426 9.131309 0.000000 2.818683 12.382819 3.512438 11.714623 3.147476 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H16N2O6S2</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="6.535495"
                                 y3="-2.827744"
                                 z3="0.205802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.535428"
                                 y3="-2.827816"
                                 z3="-0.205784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.444996"
                                 y3="-3.953732"
                                 z3="-0.793088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.444836"
                                 y3="-3.953813"
                                 z3="0.792997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.898976"
                                 y3="-2.561237"
                                 z3="-0.622714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.585764"
                                 y3="-3.373476"
                                 z3="1.727745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-7.898872"
                                 y3="-2.561351"
                                 z3="0.622795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.585755"
                                 y3="-3.373526"
                                 z3="-1.727738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.369242"
                                 y3="4.560812"
                                 z3="-0.15091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.369303"
                                 y3="4.560826"
                                 z3="0.150897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.44482"
                                 y3="2.082997"
                                 z3="-0.05826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.444893"
                                 y3="2.083012"
                                 z3="0.058291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.733026"
                                 y3="3.341565"
                                 z3="-0.053487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.73309"
                                 y3="3.341573"
                                 z3="0.053513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.88652"
                                 y3="2.119027"
                                 z3="-0.130718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.886589"
                                 y3="2.119051"
                                 z3="0.130721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.690419"
                                 y3="0.852006"
                                 z3="-0.025588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.690512"
                                 y3="0.852013"
                                 z3="0.025606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.735335"
                                 y3="0.891853"
                                 z3="-0.063589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.735388"
                                 y3="0.891864"
                                 z3="0.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.507076"
                                 y3="3.375335"
                                 z3="-0.252275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.507149"
                                 y3="3.375363"
                                 z3="0.25222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.714219"
                                 y3="4.556045"
                                 z3="-0.262784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.714283"
                                 y3="4.556069"
                                 z3="0.262728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.595638"
                                 y3="-0.041076"
                                 z3="1.001387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.595594"
                                 y3="-0.041112"
                                 z3="-1.001321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.747033"
                                 y3="0.67828"
                                 z3="-1.039664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.747128"
                                 y3="0.678304"
                                 z3="1.039634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.404908"
                                 y3="-1.340586"
                                 z3="0.090497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.404884"
                                 y3="-1.340627"
                                 z3="-0.09048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.433807"
                                 y3="-1.171538"
                                 z3="1.089492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.433726"
                                 y3="-1.171602"
                                 z3="-1.089423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.592321"
                                 y3="-0.44918"
                                 z3="-0.976498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.592385"
                                 y3="-0.449179"
                                 z3="0.976465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.225098"
                                 y3="-0.101664"
                                 z3="-0.063214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.225209"
                                 y3="-0.101649"
                                 z3="0.063198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.597908"
                                 y3="3.453657"
                                 z3="-0.299948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.597982"
                                 y3="3.453687"
                                 z3="0.299861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.192351"
                                 y3="5.538589"
                                 z3="-0.351294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.192412"
                                 y3="5.538617"
                                 z3="0.351207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.848746"
                                 y3="0.134341"
                                 z3="1.782093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.84864"
                                 y3="0.134278"
                                 z3="-1.781974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.857389"
                                 y3="1.387745"
                                 z3="-1.866292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.857546"
                                 y3="1.387803"
                                 z3="1.866224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.351336"
                                 y3="-1.884973"
                                 z3="1.915208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.351179"
                                 y3="-1.885074"
                                 z3="-1.915099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.374325"
                                 y3="-0.624215"
                                 z3="-1.72173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.374427"
                                 y3="-0.624209"
                                 z3="1.721658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.899564"
                                 y3="-4.844433"
                                 z3="-0.850478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.899163"
                                 y3="-4.844663"
                                 z3="0.849993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 16 N 2 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.39659999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14,27,30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,26,28,31,33,32,34,17,18,21,22,23,24,19,20,29,30,15,16,11,12,13,14,9,10,3,5,6,4,7,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,30)(28,29,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,28.1,29.1,31.1,32.1/rA:50SSOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;;s9s11;s10s12s13;s11;s12;s11;s12s17;s15;s16;s15;s16;s9s21;s10s22;s19;s20;s19;s20;s1;s2;s25s29;s26s30;s27s29;s28s30;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1276760 0.0437284 0.0337263</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= 29890 NPrTT= 153388 LenC2= 20664 LenP2D= 61560.</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= 388 RedAO= T EigKep= 2.64D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 349 349 350 350 350 MxSgAt= 50 MxSgA2= 50.</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">-2277.64201240393</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2277.07087595945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.571136444483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2277.55629555922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.485419599772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2276.77928804057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.777007518656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.75550696160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.976218921034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.75130697747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004199984133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.76423496913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012927991659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77013978325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005904814124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77100642311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000866639857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77104326490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036841788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77105246349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009198598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77148986577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437402282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77151938055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029514777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77149429796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025082590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152173253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027434563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152311251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001379984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152313239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152313408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152313485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152313498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2278.77152313504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2278.77152314</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.269742342626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.219253529518e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.221584064590e+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=      475570 IEndB=      475570 NGot=   402653184 MDV=   402345187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345187 LenY=   402194202</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="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= 402652292 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= 570000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">151 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 1.36D+03 1.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 151 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 7.24D+02 4.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.45D+00 2.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 3.80D-03 7.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 1.76D-06 9.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 2.29D-10 8.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.48D-14 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 2.84D-16 1.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 774 with 153 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 388.77 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">527.811 0.007 422.937 -31.882 0.004 215.576</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">974.086 -0.005 831.441 -111.497 0.001 548.322</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">PT14807.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T22:11:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-88.33277 -88.33277 -18.81408 -18.81408 -18.79668 -18.79668 -18.79662 -18.79662 -14.01539 -14.01538 -9.98799 -9.98799 -9.96932 -9.96915 -9.96695 -9.96694 -9.96214 -9.96213 -9.96086 -9.96085 -9.96076 -9.96075 -9.95694 -9.95694 -9.95558 -9.95556 -9.95414 -9.95414 -9.95388 -9.95388 -9.94003 -9.94003 -9.93912 -9.93871 -7.92331 -7.92331 -5.94289 -5.94289 -5.94200 -5.94200 -5.94042 -5.94042 -1.01568 -1.01568 -0.92963 -0.92963 -0.91276 -0.91276 -0.89824 -0.87868 -0.83791 -0.83739 -0.80168 -0.78418 -0.77368 -0.73406 -0.73327 -0.72882 -0.72821 -0.70694 -0.70143 -0.66622 -0.66560 -0.62180 -0.61560 -0.60397 -0.59872 -0.59444 -0.58901 -0.56950 -0.54978 -0.52713 -0.52333 -0.51041 -0.49856 -0.49554 -0.48933 -0.48441 -0.46954 -0.46724 -0.46374 -0.46030 -0.44599 -0.44457 -0.43941 -0.42619 -0.42589 -0.42507 -0.42206 -0.42169 -0.41820 -0.41726 -0.40248 -0.40137 -0.38887 -0.38207 -0.38176 -0.37899 -0.37746 -0.36677 -0.36556 -0.36240 -0.35472 -0.35375 -0.34628 -0.33723 -0.32570 -0.30540 -0.29934 -0.29793 -0.29791 -0.28767 -0.28693 -0.27845 -0.27827 -0.27606 -0.27572 -0.26953 -0.26950 -0.26920 -0.26715 -0.25815 -0.25815 -0.24684 -0.23097 -0.22545 -0.20632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.13451 -0.13389 -0.11728 -0.11554 -0.09709 -0.09424 -0.08502 -0.08485 -0.06815 -0.05660 -0.04775 -0.03692 -0.01654 -0.01536 -0.00675 0.00171 0.00195 0.03912 0.03922 0.04355 0.05296 0.06112 0.06727 0.06852 0.08471 0.09106 0.09356 0.11214 0.11295 0.11452 0.11485 0.12198 0.12490 0.13279 0.13535 0.13805 0.14224 0.14753 0.14762 0.15024 0.16214 0.16510 0.17332 0.17594 0.17877 0.17932 0.18286 0.19727 0.20387 0.20739 0.21607 0.22301 0.23666 0.24564 0.24727 0.25077 0.25719 0.25897 0.26258 0.26827 0.27162 0.27521 0.27812 0.28308 0.28740 0.29198 0.29584 0.29981 0.30128 0.30875 0.31017 0.31595 0.31847 0.32034 0.32206 0.32573 0.32709 0.33616 0.34246 0.34754 0.34788 0.35201 0.35378 0.35701 0.36076 0.36213 0.36431 0.36773 0.36893 0.37322 0.37457 0.38082 0.38170 0.39060 0.39268 0.39723 0.40665 0.41220 0.41453 0.41521 0.42069 0.42235 0.43157 0.43411 0.43757 0.44043 0.44606 0.44849 0.45816 0.47356 0.48008 0.48895 0.49462 0.49637 0.51068 0.51218 0.52311 0.52438 0.52538 0.52769 0.54228 0.54782 0.56019 0.56779 0.57238 0.57713 0.58169 0.58408 0.58505 0.58655 0.59328 0.59371 0.59771 0.60210 0.60214 0.61236 0.61382 0.61571 0.62429 0.63799 0.65242 0.66376 0.66639 0.67166 0.67906 0.69258 0.69504 0.70733 0.71227 0.71783 0.72264 0.72330 0.73600 0.74356 0.76527 0.77266 0.78158 0.78181 0.78272 0.78503 0.78803 0.79236 0.79627 0.80392 0.81543 0.81965 0.82183 0.83692 0.84355 0.86406 0.88068 0.89244 0.89710 0.92102 0.93046 0.93843 0.93939 0.94433 0.94908 0.95746 0.96404 0.97449 0.97833 0.99512 1.01318 1.01584 1.01831 1.02596 1.03985 1.06940 1.10236 1.10411 1.12574 1.14131 1.14177 1.15824 1.17088 1.17451 1.18362 1.18910 1.19576 1.21408 1.26069 1.26274 1.28469 1.28499 1.31497 1.34737 1.35725 1.37088 1.37393 1.40638 1.43206 1.44314 1.45753 1.47752 1.50605 1.57700 1.57710 4.99582 4.99607 5.03622 5.03641 5.06714 5.06719 7.29507 7.30350 22.23083 22.34375 22.39966 22.46156 22.47849 22.51220 22.51841 22.52962 22.52970 22.55839 22.55956 22.59062 22.62719 22.63323 22.65213 22.65333 22.66907 22.67067 22.71908 22.73133 22.74043 22.74179 22.75113 22.77458 31.52150 31.54302 41.34200 41.34204 41.39639 41.39652 41.43579 41.43587 191.52775 191.53718</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="50">0.994298 0.994298 -0.568171 -0.568169 -0.498683 -0.498675 -0.498675 -0.498684 0.074773 0.074773 0.245331 0.245332 -0.189049 -0.189045 0.299430 0.299433 -0.425573 -0.425571 0.316081 0.316089 -0.330938 -0.330941 -0.381090 -0.381089 -0.386134 -0.386148 -0.388936 -0.388936 -0.066634 -0.066635 -0.233576 -0.233573 -0.233073 -0.233078 0.262629 0.262636 0.249162 0.249162 0.250071 0.250070 0.281396 0.281406 0.267667 0.267667 0.287712 0.287709 0.286533 0.286537 0.385440 0.385439</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S S O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.994298 0.994298 -0.182731 -0.182730 -0.498683 -0.498675 -0.498675 -0.498684 0.074773 0.074773 0.245331 0.245332 -0.189049 -0.189045 0.299430 0.299433 -0.162944 -0.162934 0.316081 0.316089 -0.081776 -0.081779 -0.131019 -0.131019 -0.104738 -0.104743 -0.121269 -0.121268 -0.066634 -0.066635 0.054137 0.054136 0.053459 0.053459</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">1.27983234e-04 6.20496098e-01 -2.86494893e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.27811267e+02 7.16113675e-03 4.22937011e+02 -3.18816387e+01 4.48410360e-03 2.15575519e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0017 0.0018 0.0020 1.0143 4.3740 7.4765 15.2186 17.0408 17.6511</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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</module>
