<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.75318"
                        y3="-1.29467"
                        z3="-1.07751"/>
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                        id="a2"
                        x3="-5.22976"
                        y3="2.78937"
                        z3="-0.58123"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.02497"
                        y3="3.8254"
                        z3="-0.6413"/>
                  <atom elementType="O"
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                        x3="0.69455"
                        y3="-3.72987"
                        z3="-0.84826"/>
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                        x3="-2.67607"
                        y3="-3.46606"
                        z3="-0.60578"/>
                  <atom elementType="O"
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                        x3="-5.60504"
                        y3="2.63885"
                        z3="-1.95803"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.11064"
                        y3="3.39628"
                        z3="0.37806"/>
                  <atom elementType="N"
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                        x3="3.84107"
                        y3="0.85209"
                        z3="-0.18675"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.65733"
                        y3="2.66379"
                        z3="1.3365"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.96335"
                        y3="1.94271"
                        z3="-0.60264"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.32845"
                        y3="0.13412"
                        z3="-1.96606"/>
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                        id="a12"
                        x3="6.90109"
                        y3="3.35582"
                        z3="1.06423"/>
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                        x3="3.05518"
                        y3="-0.34654"
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                        z3="-0.89989"/>
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                        z3="-0.63556"/>
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                        z3="-0.13084"/>
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                        z3="1.76655"/>
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                        z3="-0.90349"/>
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                        x3="-3.6380"
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                        z3="-0.50862"/>
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                        x3="-2.22955"
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                        z3="0.50726"/>
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                        z3="0.05947"/>
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                        z3="1.06242"/>
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                        z3="-0.56226"/>
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                        z3="2.99429"/>
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                        z3="-0.7770"/>
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                        z3="-0.15595"/>
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                        z3="-2.53237"/>
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                        z3="1.73554"/>
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                        z3="0.37693"/>
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                        x3="-0.77839"
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                        z3="0.82818"/>
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                        x3="-1.24896"
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                        z3="-0.65461"/>
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                        id="a53"
                        x3="-3.17794"
                        y3="-0.06902"
                        z3="2.80645"/>
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                        id="a54"
                        x3="-0.87526"
                        y3="-3.93113"
                        z3="1.99336"/>
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                        z3="-1.95364"/>
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                        x3="-3.49712"
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                        z3="-1.22821"/>
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                        x3="-2.33963"
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                        x3="-5.32529"
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                        id="a60"
                        x3="-3.60277"
                        y3="3.14282"
                        z3="2.21824"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C21H25ClFN7O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">500.7856031999997</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/C21H25ClFN7O4S/c1-12-10-13(4-7-17(12)35(23,32)33)27-20(31)26-8-9-34-16-6-5-14(11-15(16)22)30-19(25)28-18(24)29-21(30,2)3/h4-7,10-11,26-27H,8-9,24-25H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,16,17,33,22,24,32,27,26,31,21,28,30,18,23,25,29,20,19,34,15,1,3,12,11,13,14,10,9,8,5,6,7,4,2/E:(2,3)(32,33)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.2,29.2,31.1,32.1,33.1/rA:60ClSFOO1O1O1NN2N2NNNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;;;;s8s9;s15;s15;s8;s8s10s11;s9s10s12;s18;s18;s1s21;s22;s4s23s24;s4;s13s26;;s2s28;s14;s28s30;s29;s30s32;s5s13s14;s28;s16;s16;s16;s17;s17;s17;s21;s22;s24;s11;s11;s12;s12;s26;s26;s27;s27;s31;s13;s32;s33;s14;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-5190.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=000276188.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 32 19 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">3 0 1 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 2 2 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 21 21 22 22 23 24 24 26 26 26 27 27 28 28 28 29 30 30 31 32 32 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">23 3 6 7 29 25 26 34 15 18 19 15 20 19 20 19 45 46 20 47 48 27 34 54 30 34 57 16 17 36 37 38 39 40 41 21 22 23 42 24 43 25 25 44 27 49 50 51 52 29 31 35 32 31 33 53 33 55 56 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.7099 1.5901 1.4349 1.4368 1.699 1.3783 1.4573 1.2126 1.555 1.4396 1.4115 1.4666 1.3222 1.3381 1.4305 1.4095 1.0123 1.0185 1.402 1.0115 1.0115 1.4844 1.4224 1.0192 1.4157 1.4372 1.0227 1.5371 1.5328 1.0958 1.0994 1.0966 1.097 1.0926 1.1015 1.4084 1.4087 1.3912 1.0959 1.3945 1.093 1.4099 1.4006 1.0881 1.535 1.1005 1.106 1.1144 1.1243 1.4093 1.4009 1.4881 1.41 1.4106 1.4137 1.0867 1.3837 1.1008 1.0976 1.112 1.098 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">3 3 3 6 6 7 25 15 15 18 15 19 19 19 45 20 20 47 27 27 34 30 30 34 8 8 8 9 9 16 15 15 15 36 36 37 15 15 15 39 39 40 8 8 21 8 8 10 9 9 10 18 18 23 18 18 24 1 1 21 22 22 25 4 4 23 4 4 4 27 27 49 13 13 13 26 26 51 29 29 31 2 2 28 14 14 31 28 28 30 29 29 33 30 30 32 5 5 13 28 28 28 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 4 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 7 29 7 29 29 26 18 19 19 20 20 45 46 46 47 48 48 34 54 54 34 57 57 9 16 17 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 21 22 22 10 11 11 10 12 12 23 42 42 24 43 43 21 25 25 25 44 44 23 24 24 27 49 50 49 50 50 26 51 52 51 52 52 31 35 35 28 32 32 31 33 33 30 53 53 33 55 55 32 56 56 13 14 14 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">103.312 102.3872 102.4947 121.6381 111.189 112.9255 117.2222 119.5453 118.714 120.9687 121.0903 116.4589 117.7119 115.1236 113.511 116.626 116.7395 115.0855 116.2952 114.0333 118.7667 124.5968 116.4092 118.9934 111.8847 106.6546 108.7649 109.1413 108.1394 112.3023 112.4667 109.8516 111.8379 107.9835 107.85 106.6042 111.6939 112.7839 109.4258 108.6267 106.13 107.8982 119.0237 120.4717 120.5031 123.4778 118.7644 117.7444 125.4026 120.3598 114.176 119.1048 120.304 120.5863 120.2197 119.8508 119.9242 120.4865 119.2403 120.273 119.2186 120.2897 120.4827 115.0146 124.1932 120.6479 104.3293 111.618 105.5224 113.467 111.5832 109.9294 113.1474 107.7991 109.1524 110.2628 109.2817 107.0035 119.7198 121.4118 118.8643 122.9171 117.7797 119.3022 117.1443 122.6922 120.1517 120.1869 119.2124 120.6007 121.5949 119.3028 119.1019 119.0394 120.6913 120.2475 123.2828 123.0415 113.4405 112.7207 113.3622 111.8256 105.9895 105.7596 106.6303</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">3 3 6 6 7 7 26 26 25 25 25 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 20 15 15 20 20 19 19 45 45 46 46 47 47 48 48 34 34 34 54 54 54 27 27 54 54 34 34 57 57 30 30 57 57 8 8 8 9 9 9 17 17 17 8 8 8 9 9 9 16 16 16 8 8 22 22 8 8 21 21 18 18 42 42 18 18 43 43 1 1 21 21 22 22 44 44 4 4 4 49 49 49 50 50 50 31 31 35 35 29 29 35 35 29 29 29 31 31 31 2 2 28 28 14 14 33 33 14 14 31 31 29 29 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">2 2 2 2 2 2 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">29 29 29 29 29 29 25 25 26 26 26 15 15 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 20 20 19 19 20 20 19 19 19 19 20 20 20 20 27 27 27 27 27 27 34 34 34 34 30 30 30 30 34 34 34 34 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 35 35 35 35 35 35 32 32 32 32 31 31 31 31 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">28 32 28 32 28 32 23 24 27 49 50 9 16 17 9 16 17 21 22 21 22 10 11 10 11 8 16 17 10 12 8 11 9 12 8 10 8 10 9 10 9 10 26 51 52 26 51 52 5 14 5 14 31 33 31 33 5 13 5 13 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 23 42 23 42 24 43 24 43 1 25 1 25 25 44 25 44 4 24 4 24 4 23 4 23 13 51 52 13 51 52 13 51 52 2 32 2 32 30 53 30 53 58 59 60 58 59 60 33 55 33 55 28 53 28 53 32 56 32 56 30 56 30 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">74.6448 -105.7178 -175.5488 4.0886 -34.7629 144.8745 -137.567 46.7886 135.2326 12.3217 -107.0583 153.5203 -87.2048 34.1262 -16.5167 102.7583 -135.9107 62.393 -117.1606 -127.8 52.6464 5.4721 -175.8886 -164.4178 14.2214 13.5744 -104.2235 133.3362 0.6093 -176.3639 9.2646 -169.3877 -13.1658 163.9715 32.8205 -148.4619 170.8953 -10.3871 -21.4821 161.2221 -163.0763 19.6279 99.58 -138.2229 -22.3338 -44.3293 77.8679 -166.2431 21.8484 -163.5778 163.9878 -21.4385 -178.4605 0.2898 1.8104 -179.4394 -13.3986 172.0127 166.3241 -8.2646 62.3252 -177.3759 -59.2128 -176.6331 -56.3342 61.8289 -56.7282 63.5707 -178.2662 54.4756 -68.2039 171.6911 -67.2301 170.0904 49.9854 172.2842 49.6047 -70.5003 -179.1158 0.0895 0.4376 179.643 -179.5344 -0.3717 0.9186 -179.9187 177.9954 -1.8438 -1.2076 178.9531 -0.845 178.0676 179.9929 -1.0945 6.2814 -177.9059 -173.8773 1.9354 174.8464 -0.5653 -4.0641 -179.4758 -72.1346 167.0549 49.7068 49.5623 -71.2482 171.4037 174.4068 53.5964 -63.7517 -179.9071 0.4608 -0.6453 179.7226 -0.0881 179.9059 -179.3687 0.6253 44.9961 165.4058 -74.0089 -135.7359 -15.3262 105.259 -179.8547 -0.0895 -0.2038 179.5615 178.2373 -1.7567 -0.5463 179.4597 -177.9162 3.7766 0.7976 -177.5095 -0.4242 177.8907 179.8101 -1.875</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 36046 NPrTT= 182311 LenC2= 26943 LenP2D= 77894.</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= 416 RedAO= T EigKep= 3.81D-04 NBF= 416</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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 22 out of a maximum of 318</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">3.43036 3.54583 3.03868 3.04106 3.51742 2.63630 2.77566 2.38867 2.92894 2.71562 2.63021 2.77707 2.50992 2.52861 2.67077 2.60888 1.92029 1.92158 2.61468 1.91912 1.91853 2.76802 2.63371 1.92942 2.66435 2.67471 1.93201 2.93834 2.91017 2.08966 2.08577 2.08762 2.08456 2.08603 2.08278 2.68863 2.67513 2.65137 2.06696 2.66510 2.06783 2.68490 2.68130 2.06706 2.89684 2.10017 2.09591 2.09602 2.08440 2.67961 2.66490 2.86297 2.65872 2.69390 2.68996 2.07418 2.65391 2.06837 2.06081 2.08694 2.08199 2.08799 1.86460 1.82108 1.71152 2.10701 1.92451 1.98274 2.06208 2.12388 2.03278 2.11935 2.03835 2.00757 2.13342 2.03584 2.11017 2.08101 2.07484 2.12633 2.10508 2.06670 2.10729 2.22378 2.01304 2.04525 1.92662 1.88978 1.90773 1.91616 1.88811 1.93568 1.94770 1.90175 1.92537 1.89267 1.90801 1.88704 1.92625 1.96003 1.87693 1.91249 1.88344 1.90271 2.10670 2.10157 2.07491 2.15839 2.06414 2.06034 2.22093 2.09021 1.97172 2.09464 2.09565 2.09289 2.10914 2.07398 2.10006 2.08321 2.08022 2.11975 2.10305 2.08104 2.09909 2.03864 2.17970 2.06482 1.86856 1.91206 1.93200 1.95168 1.90550 1.89436 1.97043 1.94133 1.85809 1.88593 1.92738 1.87892 2.01093 2.16062 2.11156 2.09860 2.01744 2.16715 2.04253 2.14989 2.09077 2.13873 2.05813 2.08630 2.08265 2.09819 2.10235 2.07587 2.09117 2.11608 2.14613 2.16407 1.97293 1.94193 1.93255 1.93294 1.89721 1.86096 1.89613 1.13663 -2.00787 3.08009 -0.06441 -0.77565 2.36304 -3.05139 0.09769 3.11270 0.99312 -1.09533 2.65896 -1.52627 0.58422 -0.60937 1.48859 -2.68410 1.41507 -1.72485 -1.59353 1.54974 0.28144 -2.88773 -2.98653 0.12749 0.54479 -1.53725 2.63143 -0.16390 3.00706 0.13453 -2.97954 -0.21463 2.89927 0.16256 -3.00504 -3.07130 0.04429 -0.04442 3.12256 3.05014 -0.06606 2.19784 -1.96180 0.08029 -0.84715 1.27638 -2.96471 0.16762 -2.98493 -3.07283 0.05780 -3.12223 0.01991 -0.03298 3.10916 0.09287 -3.03763 -2.99554 0.15715 1.11931 -3.07438 -1.00536 -3.05939 -0.96990 1.09912 -0.97376 1.11574 -3.09843 1.03708 -1.10248 3.08746 -1.06143 3.08221 0.98896 3.11940 0.97984 -1.11341 -3.12857 0.01169 0.01138 -3.13155 3.13133 -0.00912 -0.00862 3.13412 3.13438 -0.00661 -0.00588 3.13632 0.00094 3.13907 3.14137 -0.00368 0.00644 3.14106 -3.13576 -0.00114 3.13799 0.00398 -0.00011 -3.13411 -1.02376 3.10491 1.05406 1.07063 -1.08388 -3.13473 -3.11598 1.01269 -1.03816 3.11475 -0.02367 -0.03995 3.10481 0.00695 3.14147 -3.12193 0.01259 1.09980 -3.07140 -0.96680 -2.05562 0.05636 2.16096 -3.11569 0.02836 0.02287 -3.11627 -3.13120 0.01758 0.00986 -3.12455 3.12980 -0.02429 -0.01123 3.11786 -0.00426 -3.13317 3.13488 0.00597</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000068 0.000010 0.006651 0.001811</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">-1.127754e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 2 2 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 21 21 22 22 23 24 24 26 26 26 27 27 28 28 28 29 30 30 31 32 32 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">23 3 6 7 29 25 26 34 15 18 19 15 20 19 20 19 45 46 20 47 48 27 34 54 30 34 57 16 17 36 37 38 39 40 41 21 22 23 42 24 43 25 25 44 27 49 50 51 52 29 31 35 32 31 33 53 33 55 56 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8153 1.8763 1.6079 1.6092 1.8613 1.3951 1.4688 1.264 1.5499 1.437 1.3918 1.4696 1.3283 1.3381 1.4132 1.3806 1.0162 1.0169 1.3836 1.0156 1.0152 1.4648 1.3937 1.021 1.4099 1.4154 1.0224 1.5549 1.54 1.1058 1.1037 1.1047 1.1031 1.1039 1.1022 1.4228 1.4156 1.4031 1.0938 1.4103 1.0942 1.4208 1.4189 1.0938 1.5329 1.1114 1.1091 1.1092 1.103 1.418 1.4102 1.515 1.4069 1.4256 1.4235 1.0976 1.4044 1.0945 1.0905 1.1044 1.1017 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">3 3 3 6 6 7 25 15 15 18 15 19 19 19 45 20 20 47 27 27 34 30 30 34 8 8 8 9 9 16 15 15 15 36 36 37 15 15 15 39 39 40 8 8 21 8 8 10 9 9 10 18 18 23 18 18 24 1 1 21 22 22 25 4 4 23 4 4 4 27 27 49 13 13 13 26 26 51 29 29 31 2 2 28 14 14 31 28 28 30 29 29 33 30 30 32 5 5 13 28 28 28 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 4 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 7 29 7 29 29 26 18 19 19 20 20 45 46 46 47 48 48 34 54 54 34 57 57 9 16 17 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 21 22 22 10 11 11 10 12 12 23 42 42 24 43 43 21 25 25 25 44 44 23 24 24 27 49 50 49 50 50 26 51 52 51 52 52 31 35 35 28 32 32 31 33 33 30 53 53 33 55 55 32 56 56 13 14 14 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">106.8258 104.3364 98.0728 120.7264 110.2664 113.6007 118.1473 121.6841 116.4661 121.4372 116.7777 115.0283 122.2392 116.6454 120.903 119.2304 118.8862 121.8248 120.6103 118.4171 120.7344 127.4131 115.3402 117.1846 110.3871 108.2737 109.304 109.7939 108.178 110.9063 111.591 108.9676 110.318 108.4402 109.3199 108.119 110.3686 112.3014 107.5363 109.5764 107.9137 109.0191 120.7042 120.4117 118.884 123.6646 118.2707 118.0468 127.2518 119.7534 112.9758 120.0125 120.0743 119.9131 120.8456 118.8279 120.3265 119.3582 119.1882 121.4536 120.4942 119.2361 120.2694 116.8065 124.8851 118.3071 107.0583 109.5506 110.6956 111.8232 109.1805 108.5399 112.8979 111.2307 106.4584 108.0562 110.4304 107.6549 115.2173 123.7949 120.9835 120.2441 115.5881 124.1676 117.0276 123.1796 119.7927 122.5412 117.9222 119.5354 119.3273 120.219 120.4536 118.9381 119.8162 121.2416 122.9653 123.9935 113.0379 111.262 110.7263 110.7473 108.7052 106.6268 108.6412</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">3 3 6 6 7 7 26 26 25 25 25 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 20 15 15 20 20 19 19 45 45 46 46 47 47 48 48 34 34 34 54 54 54 27 27 54 54 34 34 57 57 30 30 57 57 8 8 8 9 9 9 17 17 17 8 8 8 9 9 9 16 16 16 8 8 22 22 8 8 21 21 18 18 42 42 18 18 43 43 1 1 21 21 22 22 44 44 4 4 4 49 49 49 50 50 50 31 31 35 35 29 29 35 35 29 29 29 31 31 31 2 2 28 28 14 14 33 33 14 14 31 31 29 29 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">2 2 2 2 2 2 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">29 29 29 29 29 29 25 25 26 26 26 15 15 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 20 20 19 19 20 20 19 19 19 19 20 20 20 20 27 27 27 27 27 27 34 34 34 34 30 30 30 30 34 34 34 34 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 35 35 35 35 35 35 32 32 32 32 31 31 31 31 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">28 32 28 32 28 32 23 24 27 49 50 9 16 17 9 16 17 21 22 21 22 10 11 10 11 8 16 17 10 12 8 11 9 12 8 10 8 10 9 10 9 10 26 51 52 26 51 52 5 14 5 14 31 33 31 33 5 13 5 13 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 23 42 23 42 24 43 24 43 1 25 1 25 25 44 25 44 4 24 4 24 4 23 4 23 13 51 52 13 51 52 13 51 52 2 32 2 32 30 53 30 53 58 59 60 58 59 60 33 55 33 55 28 53 28 53 32 56 32 56 30 56 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">65.1057 -115.0607 176.4535 -3.713 -44.4602 135.3734 -174.8243 5.6029 178.2914 56.8514 -62.8082 152.3406 -87.4493 33.4708 -34.933 85.2772 -153.8027 81.1127 -98.7774 -91.2537 88.8562 16.1307 -165.4416 -171.1235 7.3042 31.2382 -88.0544 150.7912 -9.4109 172.2883 7.7091 -170.7219 -12.2899 166.1078 9.2896 -172.1931 -175.9644 2.5529 -2.5441 178.925 174.7222 -3.8088 125.8581 -112.4703 4.5327 -48.5747 73.0969 -169.9001 9.622 -171.0175 -176.0749 3.2856 -178.9157 1.1129 -1.8844 178.1442 5.334 -174.0189 -171.6497 8.9974 64.1074 -176.1745 -57.6246 -175.3125 -55.5944 62.9555 -55.8137 63.9043 -177.5458 59.3966 -63.191 176.8748 -60.8365 176.5759 56.6417 178.7011 56.1135 -63.8208 -179.2435 0.6762 0.6482 -179.4321 179.401 -0.5373 -0.4911 179.5707 179.5866 -0.3755 -0.3332 179.7047 0.0528 179.8539 179.9901 -0.2088 0.3694 179.9713 -179.6684 -0.0665 179.7952 0.2283 -0.0038 -179.5707 -58.6578 177.8958 60.3897 61.3378 -62.1087 -179.6148 -178.534 58.0195 -59.4866 178.4615 -1.3571 -2.292 177.8894 0.3962 179.9895 -178.8734 0.7199 62.9531 -176.0377 -55.4539 -117.8421 3.1671 123.751 -178.5131 1.6278 1.3131 -178.546 -179.4041 1.0089 0.5683 -179.0186 179.3258 -1.3953 -0.6449 178.6341 -0.2456 -179.5138 179.6132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-0.753183"
                                 y3="-1.294669"
                                 z3="-1.07751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.229757"
                                 y3="2.789367"
                                 z3="-0.581233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.024966"
                                 y3="3.825398"
                                 z3="-0.641302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.694554"
                                 y3="-3.729872"
                                 z3="-0.848259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.676069"
                                 y3="-3.466057"
                                 z3="-0.60578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.605041"
                                 y3="2.638849"
                                 z3="-1.958026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.110638"
                                 y3="3.39628"
                                 z3="0.378058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.84107"
                                 y3="0.852085"
                                 z3="-0.186749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.657329"
                                 y3="2.66379"
                                 z3="1.336499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.963349"
                                 y3="1.942709"
                                 z3="-0.602639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.32845"
                                 y3="0.134115"
                                 z3="-1.96606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="6.901093"
                                 y3="3.355824"
                                 z3="1.064232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.412632"
                                 y3="-4.235589"
                                 z3="1.182578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.576298"
                                 y3="-2.151626"
                                 z3="1.317345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.487933"
                                 y3="1.880064"
                                 z3="0.925217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.431031"
                                 y3="2.825328"
                                 z3="0.331751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.966991"
                                 y3="1.121188"
                                 z3="2.150849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.055177"
                                 y3="-0.346539"
                                 z3="-0.320907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.048576"
                                 y3="1.012507"
                                 z3="-0.899888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.767259"
                                 y3="2.662318"
                                 z3="0.618052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.686973"
                                 y3="-0.23488"
                                 z3="-0.635559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.644195"
                                 y3="-1.611951"
                                 z3="-0.13084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.921775"
                                 y3="-1.391297"
                                 z3="-0.747331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.88023"
                                 y3="-2.770031"
                                 z3="-0.271612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.519953"
                                 y3="-2.657752"
                                 z3="-0.585842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.759409"
                                 y3="-4.86107"
                                 z3="0.068151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.709198"
                                 y3="-5.224408"
                                 z3="0.327702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.091544"
                                 y3="1.228923"
                                 z3="1.353856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.477357"
                                 y3="1.384377"
                                 z3="0.007296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.239387"
                                 y3="-0.995637"
                                 z3="0.839523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.473427"
                                 y3="0.041444"
                                 z3="1.766549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.242577"
                                 y3="0.33393"
                                 z3="-0.903489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.637997"
                                 y3="-0.846357"
                                 z3="-0.508615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.229549"
                                 y3="-3.286949"
                                 z3="0.507255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.311317"
                                 y3="2.309316"
                                 z3="2.353279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.507316"
                                 y3="2.302511"
                                 z3="0.059466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.176275"
                                 y3="3.606338"
                                 z3="1.062415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.801262"
                                 y3="3.34134"
                                 z3="-0.562262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.676209"
                                 y3="0.353418"
                                 z3="2.484058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.997762"
                                 y3="0.648327"
                                 z3="1.975273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.854571"
                                 y3="1.820639"
                                 z3="2.994292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.23078"
                                 y3="0.751496"
                                 z3="-0.776998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.706764"
                                 y3="-1.686151"
                                 z3="0.114343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.341046"
                                 y3="-3.748924"
                                 z3="-0.155948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.546945"
                                 y3="-0.211567"
                                 z3="-2.508729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.136939"
                                 y3="0.385195"
                                 z3="-2.532372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.744664"
                                 y3="4.096131"
                                 z3="1.735537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.618724"
                                 y3="3.544763"
                                 z3="0.376931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.317074"
                                 y3="-4.610187"
                                 z3="0.983079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.28466"
                                 y3="-5.661217"
                                 z3="-0.486036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.778394"
                                 y3="-6.217683"
                                 z3="0.828178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.248962"
                                 y3="-5.31288"
                                 z3="-0.654606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.177943"
                                 y3="-0.069018"
                                 z3="2.806451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.875257"
                                 y3="-3.931127"
                                 z3="1.993363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.550497"
                                 y3="0.45249"
                                 z3="-1.953635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.497118"
                                 y3="-1.663126"
                                 z3="-1.228211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.33963"
                                 y3="-2.161721"
                                 z3="2.312207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.325293"
                                 y3="2.76035"
                                 z3="2.28225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.203237"
                                 y3="1.970156"
                                 z3="3.391971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.60277"
                                 y3="3.142818"
                                 z3="2.218236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a54" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a57" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a35 a60" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C21H25ClFN7O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">500.7856031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25ClFN7O4S/c1-12-10-13(4-7-17(12)35(23,32)33)27-20(31)26-8-9-34-16-6-5-14(11-15(16)22)30-19(25)28-18(24)29-21(30,2)3/h4-7,10-11,26-27H,8-9,24-25H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,16,17,33,22,24,32,27,26,31,21,28,30,18,23,25,29,20,19,34,15,1,3,12,11,13,14,10,9,8,5,6,7,4,2/E:(2,3)(32,33)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.2,29.2,31.1,32.1,33.1/rA:60ClSFOO1O1O1NN2N2NNNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;;;;s8s9;s15;s15;s8;s8s10s11;s9s10s12;s18;s18;s1s21;s22;s4s23s24;s4;s13s26;;s2s28;s14;s28s30;s29;s30s32;s5s13s14;s28;s16;s16;s16;s17;s17;s17;s21;s22;s24;s11;s11;s12;s12;s26;s26;s27;s27;s31;s13;s32;s33;s14;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1219789 0.0599724 0.0445692</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-18.76579 -18.75711 -14.06209 -14.04739 -14.03751 -14.02281 -13.99804 -13.97466 -13.95877 -10.05299 -10.01738 -9.98674 -9.98537 -9.98467 -9.98315 -9.98182 -9.97080 -9.96342 -9.96042 -9.95458 -9.94777 -9.93661 -9.93126 -9.93049 -9.92850 -9.92650 -9.91874 -9.89796 -9.88265 -9.88148 -9.19723 -7.96301 -7.02277 -7.00930 -7.00788 -5.98198 -5.98091 -5.97786 -1.18886 -1.06459 -1.01019 -1.00263 -0.99541 -0.92635 -0.89187 -0.86651 -0.86508 -0.84808 -0.83611 -0.82362 -0.79950 -0.78178 -0.77476 -0.75058 -0.73199 -0.72456 -0.69890 -0.69499 -0.67554 -0.66310 -0.63649 -0.62834 -0.61517 -0.59562 -0.58814 -0.58029 -0.57058 -0.56273 -0.55937 -0.55522 -0.53868 -0.52512 -0.51507 -0.50944 -0.49524 -0.49267 -0.48255 -0.47497 -0.46924 -0.46375 -0.45760 -0.45346 -0.44010 -0.43765 -0.42639 -0.42307 -0.42060 -0.41828 -0.41105 -0.40936 -0.40425 -0.40185 -0.39913 -0.39735 -0.39487 -0.39274 -0.38902 -0.37999 -0.37046 -0.36836 -0.36223 -0.36059 -0.35668 -0.35230 -0.35077 -0.34725 -0.34422 -0.33255 -0.33158 -0.32556 -0.32439 -0.32005 -0.31419 -0.31184 -0.31013 -0.29831 -0.28741 -0.28562 -0.27613 -0.27255 -0.26638 -0.24930 -0.24767 -0.24656 -0.24399 -0.23861 -0.23178 -0.22084 -0.21359 -0.20137 -0.18368 -0.17122</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="279">-0.08624 -0.06355 -0.06234 -0.05823 -0.02817 -0.02116 -0.00287 0.00999 0.01387 0.02543 0.04109 0.04828 0.05185 0.05805 0.07013 0.07340 0.07429 0.07910 0.08000 0.08447 0.08563 0.08887 0.09826 0.10002 0.10062 0.10715 0.11006 0.11472 0.11980 0.12180 0.12600 0.12812 0.13120 0.13297 0.14052 0.14482 0.14949 0.15256 0.15758 0.16063 0.16579 0.16825 0.17112 0.17648 0.18060 0.18367 0.18413 0.18874 0.19225 0.19645 0.19732 0.20714 0.21148 0.21924 0.22731 0.23031 0.23225 0.23697 0.23909 0.24314 0.24936 0.25758 0.25883 0.26261 0.26531 0.27283 0.27510 0.28121 0.28675 0.28895 0.29235 0.29586 0.29873 0.30431 0.31002 0.31280 0.31681 0.32066 0.32678 0.32894 0.33528 0.33704 0.34665 0.34992 0.35034 0.35368 0.35940 0.36323 0.36546 0.36816 0.37331 0.37510 0.37688 0.38262 0.38295 0.38327 0.39025 0.39437 0.39960 0.40366 0.40862 0.41148 0.41247 0.41937 0.42160 0.42760 0.42871 0.43457 0.44010 0.44628 0.45265 0.46102 0.46538 0.47252 0.47784 0.48206 0.48481 0.49302 0.49760 0.50495 0.50835 0.51880 0.52619 0.53082 0.53275 0.54858 0.55399 0.56333 0.56777 0.56952 0.57471 0.58032 0.58915 0.59687 0.60253 0.60743 0.60989 0.61448 0.61929 0.62443 0.62864 0.63499 0.64112 0.65351 0.66443 0.66872 0.67855 0.68557 0.69262 0.69589 0.70321 0.71892 0.72465 0.73186 0.74644 0.74844 0.76293 0.77830 0.78330 0.79235 0.80220 0.81242 0.82010 0.82749 0.83000 0.84610 0.84937 0.86233 0.86352 0.86873 0.87806 0.88291 0.88831 0.90359 0.90743 0.91163 0.92237 0.92687 0.93284 0.93876 0.94428 0.94674 0.95423 0.96348 0.96603 0.97682 0.97931 0.98871 0.99794 1.00087 1.01757 1.02041 1.02846 1.03248 1.03571 1.03788 1.05235 1.07018 1.08004 1.08729 1.09893 1.10496 1.11430 1.12064 1.13342 1.13732 1.14947 1.15297 1.15886 1.16640 1.17011 1.17693 1.18908 1.22350 1.25065 1.28410 1.29051 1.29830 1.31669 1.33205 1.34792 1.35800 1.37127 1.41519 1.44319 1.45264 1.48263 1.48851 1.49467 1.51519 1.51730 1.54666 1.56426 1.74817 1.77236 1.88714 4.99697 5.06261 5.16373 5.93752 5.98441 6.08627 7.32636 8.93020 22.27601 22.29226 22.39636 22.40983 22.45594 22.47979 22.53110 22.54289 22.54994 22.56063 22.57463 22.59536 22.62981 22.63379 22.65251 22.65614 22.66168 22.70973 22.71440 22.78337 22.78623 31.45513 31.46518 31.47776 31.51196 31.55629 31.56734 31.57895 41.51658 41.53883 41.54997 41.56129 52.92880 191.58610 217.85809</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="416">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.595084"
                                 y3="-1.697433"
                                 z3="0.967568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.804428"
                                 y3="1.751323"
                                 z3="1.045338">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.166714"
                                 y3="3.120553"
                                 z3="0.676311">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.222375"
                                 y3="1.211893"
                                 z3="2.365094">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.290602"
                                 y3="-0.028542"
                                 z3="-0.115457">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.374834"
                                 y3="0.755512"
                                 z3="-1.178466">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.003118"
                                 y3="1.774884"
                                 z3="0.124366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.070853"
                                 y3="0.535136"
                                 z3="-0.583145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.295342"
                                 y3="-1.37064"
                                 z3="0.334841">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.896365"
                                 y3="-0.232421"
                                 z3="-0.58007">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.112314"
                                 y3="-2.138364"
                                 z3="0.332385">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.89131"
                                 y3="-1.578055"
                                 z3="-0.124162">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.60584"
                                 y3="-3.605262"
                                 z3="0.400402">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.842757"
                                 y3="-4.085071"
                                 z3="0.254691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.50558"
                                 y3="0.624735"
                                 z3="1.271796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.172972"
                                 y3="0.288498"
                                 z3="0.066691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.79631"
                                 y3="-1.054039"
                                 z3="0.605709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.307594"
                                 y3="-0.079454"
                                 z3="1.511785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.695855"
                                 y3="-0.651615"
                                 z3="-0.86499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.498453"
                                 y3="-1.335974"
                                 z3="-0.600006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.887293"
                                 y3="-2.675689"
                                 z3="0.229114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.003568"
                                 y3="1.671763"
                                 z3="2.247021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.064122"
                                 y3="3.054882"
                                 z3="0.623521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.435743"
                                 y3="3.861474"
                                 z3="1.448909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.558428"
                                 y3="3.477337"
                                 z3="-0.293056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.663581"
                                 y3="0.230086"
                                 z3="2.606391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.122342"
                                 y3="1.125328"
                                 z3="2.333366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.504335"
                                 y3="1.916018"
                                 z3="3.164754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.046953"
                                 y3="1.56733"
                                 z3="-0.944222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.235453"
                                 y3="-1.805468"
                                 z3="0.687683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.14655"
                                 y3="-3.17365"
                                 z3="0.683827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.040995"
                                 y3="-0.231962"
                                 z3="-2.475022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.668937"
                                 y3="0.08145"
                                 z3="-3.091114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.752037"
                                 y3="2.416603"
                                 z3="1.045026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.928928"
                                 y3="1.883399"
                                 z3="-0.638391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.92632"
                                 y3="-3.575936"
                                 z3="1.464143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.275761"
                                 y3="-4.296252"
                                 z3="-0.150822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.902799"
                                 y3="-5.121082"
                                 z3="0.646279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.134321"
                                 y3="-4.111979"
                                 z3="-0.808752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.754324"
                                 y3="0.146272"
                                 z3="2.432486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.614895"
                                 y3="-2.926628"
                                 z3="1.889689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.252589"
                                 y3="-0.844448"
                                 z3="-1.787415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.096082"
                                 y3="-2.065222"
                                 z3="-1.303962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.176852"
                                 y3="-1.381724"
                                 z3="1.845438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.982677"
                                 y3="1.389188"
                                 z3="2.672578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.286139"
                                 y3="1.808935"
                                 z3="3.07183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.147794"
                                 y3="2.64245"
                                 z3="1.739283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a54" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a57" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a35 a60" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C21H25ClFN7O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">500.7856031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25ClFN7O4S/c1-12-10-13(4-7-17(12)35(23,32)33)27-20(31)26-8-9-34-16-6-5-14(11-15(16)22)30-19(25)28-18(24)29-21(30,2)3/h4-7,10-11,26-27H,8-9,24-25H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,16,17,33,22,24,32,27,26,31,21,28,30,18,23,25,29,20,19,34,15,1,3,12,11,13,14,10,9,8,5,6,7,4,2/E:(2,3)(32,33)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.2,29.2,31.1,32.1,33.1/rA:60ClSFOO1O1O1NN2N2NNNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;;;;s8s9;s15;s15;s8;s8s10s11;s9s10s12;s18;s18;s1s21;s22;s4s23s24;s4;s13s26;;s2s28;s14;s28s30;s29;s30s32;s5s13s14;s28;s16;s16;s16;s17;s17;s17;s21;s22;s24;s11;s11;s12;s12;s26;s26;s27;s27;s31;s13;s32;s33;s14;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2111848 0.0274963 0.0258333</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= 376 377 377 377 379 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 36046 NPrTT= 182311 LenC2= 22820 LenP2D= 66563.</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= 416 RedAO= T EigKep= 4.53D-04 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 364 364 364 364 364 MxSgAt= 60 MxSgA2= 60.</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">-2453.93754275881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2453.40997250032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.527570258493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.36288013232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.952907632008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2451.19930106132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.163579071005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.73726556215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.537964500832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.88999367011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152728107960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.93765755014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047663880024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94452917135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006871621211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94574615704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001216985691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94591418148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168024440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94592762369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013442215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94589364659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033977106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94593042658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036779991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94591023608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020190496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94593408039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023844312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94593502439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94593503533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94593503612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94593503621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.94593503624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-2454.94593504</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.447764256642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.420838876667e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.086065508803e+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=      542830 IEndB=      542830 NGot=   939524096 MDV=   939171379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939171379 LenY=   938997882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.62927951e+00 -3.05647488e+00 1.76098787e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">17 16 9 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033126332 0.012000931 -0.017673000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035446979 -0.077491651 0.035068083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.110019888 0.086317166 -0.003193020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310709 -0.000655638 0.000178632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023513018 -0.014831438 -0.057572168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054988672 -0.025048870 -0.183712441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.125308446 0.076938459 0.123900042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016144067 -0.009328790 -0.005936377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005732235 0.003245867 0.005430309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004876399 0.000537708 0.004653192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006488702 0.013896130 0.005683254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011559693 0.000114334 -0.009508291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150466 0.008924594 -0.019535586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573383 -0.005293183 -0.006039767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007923911 0.002774333 -0.009864165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004413066 0.010039444 0.003277506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139708 0.001285019 0.009243219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008751140 0.013588708 -0.002000835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000999377 0.003512848 0.005185717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006030902 -0.010288145 -0.005083603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020925 0.006131963 -0.000568179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009686694 0.001180504 0.004167382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035677060 -0.000249055 0.005906449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001641860 -0.003140425 0.000571279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003468915 0.003572686 -0.006009141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006676356 -0.010282692 -0.012269864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008704745 -0.019155752 0.005154873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158853 0.004360678 0.010985605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031271754 -0.062382775 0.015962544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008396580 -0.016568171 0.009729147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370422 0.000601337 -0.009803499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006692912 0.008694762 -0.014990501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002336612 -0.010913334 -0.007346788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012482651 0.005245036 0.070056955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010757717 0.017348417 0.017073300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003514298 -0.000256342 0.001884723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000513534 0.001357016 0.003753642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004647844 0.000126909 -0.003981270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004390465 -0.002961734 -0.001324191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006124455 -0.003069471 -0.002405700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000191306 0.003730082 -0.001861883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845953 -0.005742585 -0.001923242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000333261 0.001528304 -0.000151498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001426290 -0.004405071 -0.000028574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008782078 -0.007489398 -0.000794923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006226766 0.002598847 0.004798902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003149510 0.001698375 0.009746279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005985397 -0.004304606 -0.006834880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001531262 0.001012844 0.004442925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001220360 -0.006218296 0.005961407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481032 0.002347203 -0.002860424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005206948 0.004607189 0.012872910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639550 -0.000031448 0.005704738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000801353 0.002416490 0.005971488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719582 -0.000027404 0.003446280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976580 0.004132130 0.004979258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001181104 -0.000615021 -0.001220774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006068942 -0.002932986 -0.001039468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003536810 -0.004867433 0.001609840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002065586 0.002685402 -0.001865831</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.183712441</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026471036</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">-2455.08324456565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328664703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042081377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328456634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002080687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328672811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002161770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328696547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328701614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328702786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328702977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328702976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08328702984</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">-2455.08328703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.445296952393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.338274780244e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.675025178903e+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=      542830 IEndB=      542830 NGot=   939524096 MDV=   939171379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939171379 LenY=   938997882</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="416">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string" dictRef="x:label" size="416">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="416">-100.718029 -88.328715 -24.244721 -18.826615 -18.799884 -18.798618 -18.758403 -14.072942 -14.056346 -14.033426 -14.022333 -13.992617 -13.968496 -13.949825 -10.059417 -10.013314 -10.004000 -9.995273 -9.994051 -9.987351 -9.978501 -9.975499 -9.974553 -9.970136 -9.969687 -9.965783 -9.947774 -9.942852 -9.942227 -9.941530 -9.937435 -9.930535 -9.909311 -9.880759 -9.880606 -9.196811 -7.919322 -7.022918 -7.008883 -7.008112 -5.939194 -5.937649 -5.936504 -1.045400 -1.007799 -0.990556 -0.985584 -0.929872 -0.916474 -0.899331 -0.874241 -0.864583 -0.843824 -0.823732 -0.820287 -0.791208 -0.777692 -0.769940 -0.746728 -0.734299 -0.726664 -0.702919 -0.689655 -0.680035 -0.667667 -0.644879 -0.626931 -0.618760 -0.599728 -0.593877 -0.586570 -0.576851 -0.565055 -0.558578 -0.556315 -0.539654 -0.520962 -0.518457 -0.504032 -0.494649 -0.490818 -0.485325 -0.472472 -0.470599 -0.462336 -0.461463 -0.450237 -0.437450 -0.435742 -0.431099 -0.425788 -0.422012 -0.420497 -0.408551 -0.407931 -0.403845 -0.403439 -0.399649 -0.395526 -0.392048 -0.390433 -0.389127 -0.384657 -0.379200 -0.366085 -0.359407 -0.357284 -0.351784 -0.351117 -0.342132 -0.340160 -0.332067 -0.322971 -0.316951 -0.316213 -0.312450 -0.312328 -0.310513 -0.306810 -0.306663 -0.304658 -0.295002 -0.279643 -0.276861 -0.270453 -0.264023 -0.254585 -0.251446 -0.246927 -0.245912 -0.240518 -0.227363 -0.225422 -0.221271 -0.197520 -0.178502 -0.167767 -0.143532 -0.094784 -0.072079 -0.069609 -0.064921 -0.055864 -0.036425 -0.021863 -0.014703 -0.003740 0.003193 0.012671 0.025334 0.045694 0.054935 0.057913 0.063156 0.066479 0.069638 0.073718 0.077479 0.084064 0.085676 0.094099 0.098855 0.100965 0.104403 0.111199 0.116104 0.119467 0.122534 0.123360 0.128963 0.132749 0.135848 0.137680 0.139583 0.145826 0.151177 0.155204 0.158716 0.161152 0.164521 0.165716 0.172586 0.175940 0.178415 0.184165 0.190339 0.194824 0.202113 0.208504 0.212175 0.214593 0.217350 0.221690 0.228150 0.231124 0.238083 0.240229 0.244568 0.247588 0.250978 0.255192 0.260741 0.267177 0.269675 0.271365 0.273252 0.277878 0.280231 0.283365 0.286749 0.297873 0.300547 0.305300 0.309968 0.311582 0.318618 0.321556 0.326726 0.330384 0.330859 0.332512 0.337049 0.341579 0.344159 0.349184 0.353668 0.357904 0.361609 0.363430 0.367343 0.371578 0.372082 0.378125 0.380124 0.382453 0.385088 0.393080 0.397375 0.400133 0.404875 0.409150 0.411364 0.419212 0.426579 0.429584 0.431812 0.433986 0.442771 0.445685 0.455270 0.463643 0.470649 0.477217 0.481420 0.484226 0.489689 0.497951 0.502779 0.504572 0.511595 0.519037 0.524487 0.526535 0.534403 0.541367 0.546765 0.555210 0.562913 0.576490 0.577889 0.587847 0.588948 0.593610 0.596386 0.604006 0.608590 0.613474 0.615159 0.616778 0.625346 0.643188 0.646786 0.664922 0.671057 0.678411 0.691635 0.695553 0.699580 0.710787 0.718777 0.726038 0.739680 0.742444 0.749770 0.757873 0.761243 0.769830 0.772408 0.780577 0.784573 0.806379 0.808927 0.814569 0.825466 0.833877 0.841140 0.850282 0.853543 0.865782 0.872153 0.876636 0.888286 0.895957 0.904914 0.912681 0.918522 0.923628 0.932855 0.939680 0.946956 0.949988 0.956750 0.957523 0.969322 0.980317 0.985168 0.985862 0.990429 1.004928 1.019300 1.024393 1.031671 1.034984 1.049454 1.054530 1.071638 1.083486 1.088896 1.096060 1.100854 1.101478 1.115896 1.129961 1.134948 1.138898 1.145056 1.153791 1.158001 1.169008 1.205388 1.207930 1.251954 1.261144 1.283604 1.293135 1.294814 1.306882 1.317560 1.347297 1.354199 1.368147 1.383558 1.401261 1.406559 1.449594 1.463801 1.465565 1.507648 1.516693 1.560815 1.686752 1.762569 1.796869 4.995030 5.046409 5.092260 5.865365 5.899745 5.902653 7.300390 8.831231 22.258575 22.270363 22.370731 22.421104 22.467555 22.471902 22.512614 22.523156 22.544992 22.550784 22.568953 22.587334 22.615685 22.616806 22.624601 22.647686 22.654677 22.685052 22.689997 22.757466 22.760921 31.439039 31.465363 31.482744 31.485063 31.564929 31.584305 31.590611 41.399835 41.422428 41.526667 41.539614 52.864669 191.530552 217.736450</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="416">137.016890 121.098295 37.172067 29.115562 29.117642 29.118048 29.117503 22.044847 22.046115 22.045344 22.045657 22.046226 22.046024 22.046358 15.959980 15.958763 15.955905 15.958498 15.956978 15.955071 15.958686 15.952151 15.962355 15.956045 15.957613 15.955720 15.954006 15.954402 15.953608 15.953398 15.954074 15.953940 15.955164 15.955572 15.955078 21.398463 18.407785 20.478998 20.497765 20.498431 17.469604 17.476888 17.477282 3.332501 2.510868 2.337442 3.193928 1.795626 2.883239 2.177811 1.954837 1.881709 1.872744 1.962126 1.648524 2.060304 2.067583 2.119784 1.714567 1.583582 1.892153 1.868168 1.857626 1.798172 2.013755 1.665458 1.859359 1.447416 1.686711 1.674993 1.758932 1.560270 1.685371 1.686726 1.673306 1.541941 1.438455 1.501174 1.399788 1.519208 1.935984 1.719985 1.429385 1.312538 1.761947 1.742200 2.001558 1.438766 1.331762 1.473322 1.575949 1.527804 2.154676 1.735314 1.665981 1.382650 1.430868 1.376558 1.304687 1.261768 1.176172 1.543899 1.556798 1.706967 1.593016 1.290215 1.471011 1.229745 1.288474 1.430149 1.087251 1.253549 1.389445 2.063405 2.595200 2.407903 1.670720 1.726436 1.502653 2.445424 1.335604 2.400492 2.446134 2.244983 2.391281 2.377552 1.305401 1.552483 2.038304 1.915086 2.346416 1.785435 1.742282 1.828893 1.796582 1.873879 1.790582 3.517174 2.529351 1.480175 1.457151 1.719484 2.460639 2.605190 2.029829 2.336292 2.290578 2.096878 2.735827 2.196675 1.272992 1.560338 1.944341 1.723091 1.659358 1.523982 1.854706 1.601553 1.388169 1.439435 1.604768 1.537866 1.405598 1.242340 1.245106 1.363045 1.516076 1.375297 1.300137 1.481270 1.292054 1.545490 1.369085 1.499045 1.388921 1.422448 1.617693 1.711045 1.238271 1.364555 1.373451 1.542396 1.398889 1.485231 1.668845 1.315375 1.396641 1.745885 1.230402 1.635893 1.726277 1.466193 1.148605 1.515586 1.403013 1.443669 1.640189 1.480316 1.591964 1.413855 1.455917 1.471914 1.605144 1.654283 1.487044 1.531953 1.544733 1.838824 1.668554 1.646192 1.742142 1.899623 1.665388 1.839974 1.825385 1.774019 1.922490 1.383794 1.870735 1.879863 1.960093 1.994515 1.683663 1.637625 1.958263 1.787139 2.081005 1.835272 2.109270 1.747327 2.189606 1.973502 2.081929 2.102197 1.804012 2.038770 1.946310 2.118253 2.381072 2.173895 2.250103 2.396070 2.166838 2.125119 2.026950 2.332526 2.154510 2.455129 1.849109 1.849554 2.082856 2.297449 2.663697 2.582827 2.104572 2.383991 2.580718 2.617721 2.004890 2.483013 2.507178 2.228836 2.455896 2.228679 2.729593 2.257082 1.982469 2.609132 2.229330 2.503336 2.680543 2.908299 2.891038 2.345624 2.599612 2.490650 2.563592 2.379357 2.390190 2.208032 2.261150 2.373498 2.483197 2.412132 2.673971 2.345328 2.474683 2.462945 2.373448 2.585081 2.447716 2.393814 2.605787 2.594221 2.542838 2.425320 2.530551 2.653238 2.770452 2.945064 2.708538 2.678016 2.698340 2.721456 2.689658 2.778168 2.912814 2.968062 2.795285 2.834767 2.608841 2.871092 2.719962 2.867541 3.072699 3.175017 2.954321 2.851569 2.883520 2.940519 2.888149 3.004418 3.126653 3.004397 2.937712 2.922910 3.119910 2.962204 2.929862 3.032796 2.911028 2.792469 2.991595 2.975368 2.779413 2.761875 2.863054 2.827679 2.869236 2.791207 2.939436 2.767464 2.847001 3.007159 2.727407 2.839747 2.728207 2.718261 2.655634 2.937400 2.670442 3.057684 2.877424 2.912452 3.072501 2.824952 2.966558 2.869966 3.658627 4.926082 2.988562 3.509043 3.499120 3.393737 4.703598 3.283421 3.826427 3.862068 4.075121 4.305440 5.058143 5.581815 5.394048 13.796688 13.877553 13.877743 16.517316 16.577939 16.514373 29.704268 34.876255 57.408886 57.407071 57.394615 57.396036 57.403645 57.402441 57.407657 57.412701 57.411958 57.406839 57.410296 57.383872 57.394768 57.396899 57.393665 57.376493 57.399201 57.399219 57.396421 57.385366 57.385062 80.072407 80.071152 80.073132 80.073249 80.071549 80.070733 80.071540 105.855616 105.852427 105.846197 105.841668 135.457830 495.321703 561.966245</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.445296952393D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19825.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T13:01:15.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="416">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="416">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="416">0.74383 1.22401 0.97498 1.00867 1.09456 0.92193 1.78319 1.80416 1.80125 0.22811 0.22644 0.22743 0.68261 0.94961 0.90387 0.53333 0.92882 0.93777 0.74092 1.22755 0.97480 1.00608 1.18076 0.29252 1.79865 1.79968 1.80182 0.20790 0.20754 0.20664 0.73546 0.75533 0.77934 0.41302 0.40807 0.21564 1.13100 0.86131 1.01518 0.95691 1.25634 1.27921 1.39880 0.45007 0.46645 0.51764 1.13228 0.85940 0.94052 0.90342 1.24968 1.02886 1.17558 0.39546 0.17852 0.38827 1.13241 0.85924 0.96905 0.84178 1.12614 1.23415 1.06623 0.36904 0.40042 0.22178 1.13253 0.85899 0.96326 1.00432 1.20929 1.23513 0.97209 0.43450 0.45597 0.26662 1.13252 0.85902 0.96073 1.00911 1.12456 1.17507 1.11865 0.37099 0.41789 0.36648 1.15917 0.83103 0.80863 0.76743 1.01122 1.00669 1.05765 0.17972 0.20080 0.29446 1.15963 0.83051 0.86693 0.73687 0.90324 0.98529 1.07046 -0.05210 0.28177 0.29804 1.15964 0.83049 0.87191 0.72766 1.05312 0.93527 0.97126 0.28453 0.15161 0.17130 1.15918 0.83118 0.83100 0.75601 1.00857 1.11932 0.99524 0.22003 0.40420 0.27370 1.15917 0.83122 0.83158 0.74338 0.99886 1.07488 1.05456 0.23855 0.36998 0.27628 1.15924 0.83108 0.82693 0.74460 1.06559 1.02423 0.99421 0.31124 0.23298 0.20628 1.15912 0.83113 0.81680 0.76324 1.13957 0.99789 0.98138 0.42841 0.21199 0.18581 1.17458 0.81387 0.75221 0.47362 0.86272 0.80800 0.81146 -0.02311 0.05445 0.06857 1.17425 0.81419 0.73026 0.67580 0.89021 0.90509 0.92484 0.16483 0.17449 0.22852 1.17422 0.81419 0.72832 0.68982 0.92267 0.92067 0.88431 0.21237 0.21113 0.17542 1.17433 0.81401 0.75681 0.36241 0.90040 0.85870 0.83081 -0.15040 -0.13991 0.18371 1.17447 0.81438 0.78148 0.20642 0.84160 0.84214 0.82573 0.18007 0.05792 0.10541 1.17445 0.81442 0.77959 0.26796 0.86626 0.81949 0.83439 0.08252 0.16975 0.24379 1.17432 0.81390 0.74979 0.51654 0.91252 0.94060 0.78571 0.06972 0.13066 0.21238 1.17434 0.81399 0.75081 0.54097 0.94752 0.90863 0.77496 0.17638 0.03338 0.22774 1.17429 0.81381 0.74241 0.67923 0.81290 0.95793 0.85233 -0.03131 0.12011 0.24794 1.17429 0.81407 0.74699 0.53471 0.89843 0.94909 0.80526 0.01573 0.14048 0.26249 1.17435 0.81390 0.77017 0.27116 0.89671 0.82842 0.84279 -0.06867 -0.14443 0.17616 1.17442 0.81410 0.74931 0.61825 0.92671 0.80159 0.86237 0.09660 0.10201 0.15158 1.17432 0.81422 0.72939 0.66192 0.85775 0.85733 0.91477 0.06865 0.12379 0.20021 1.17439 0.81386 0.76249 0.34263 0.77498 0.90749 0.90203 0.08108 -0.10537 -0.28246 1.17408 0.81385 0.73494 0.62975 0.90560 0.87170 0.94411 0.23551 0.04663 0.09029 1.17443 0.81399 0.77363 0.28836 0.78502 0.83210 0.94613 0.12608 -0.05454 -0.25630 1.17427 0.81400 0.74379 0.57341 0.83838 0.89551 0.92287 0.26201 0.20518 0.23643 1.17437 0.81394 0.75215 0.58131 0.77460 0.89148 0.95041 0.16692 -0.01948 0.16633 1.17429 0.81402 0.74886 0.55787 0.80823 0.93564 0.90751 0.19067 0.09688 0.10915 1.17446 0.81429 0.79347 0.13785 0.82129 0.82710 0.85136 0.10336 0.12237 0.04749 1.17411 0.81430 0.71801 0.74683 0.95458 0.90997 0.90169 0.24922 0.18489 0.19368 0.51960 0.28052 0.50932 0.25337 0.51257 0.24805 0.51238 0.25105 0.51663 0.26334 0.50813 0.24012 0.51043 0.22932 0.51229 0.21754 0.51641 0.23152 0.49843 0.18456 0.49052 0.18023 0.49798 0.19570 0.49703 0.19353 0.51625 0.27515 0.51388 0.25371 0.50937 0.26450 0.49362 0.22580 0.51861 0.23549 0.50196 0.22314 0.50579 0.21007 0.49981 0.15968 0.49654 0.20742 0.49635 0.20809 0.51352 0.25901 0.50561 0.23542</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl S F O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                        id="a22"
                        x3="4.29534246"
                        y3="-1.37063987"
                        z3="0.33484114"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.89636514"
                        y3="-0.23242133"
                        z3="-0.58007048"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.11231424"
                        y3="-2.13836353"
                        z3="0.33238507"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.89131042"
                        y3="-1.57805454"
                        z3="-0.1241623"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.60583956"
                        y3="-3.60526216"
                        z3="0.40040155"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.84275699"
                        y3="-4.08507053"
                        z3="0.25469149"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.50558027"
                        y3="0.62473526"
                        z3="1.27179637"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.17297199"
                        y3="0.28849794"
                        z3="0.0666914"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.79631035"
                        y3="-1.05403874"
                        z3="0.60570909"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.30759354"
                        y3="-0.07945433"
                        z3="1.51178511"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.69585548"
                        y3="-0.65161458"
                        z3="-0.86499024"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.49845296"
                        y3="-1.33597362"
                        z3="-0.60000632"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.88729294"
                        y3="-2.67568892"
                        z3="0.22911392"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.00356783"
                        y3="1.67176279"
                        z3="2.2470206"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.06412232"
                        y3="3.0548817"
                        z3="0.62352072"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43574263"
                        y3="3.86147383"
                        z3="1.44890932"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.55842834"
                        y3="3.47733662"
                        z3="-0.29305621"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.66358054"
                        y3="0.23008632"
                        z3="2.60639133"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1223417"
                        y3="1.12532815"
                        z3="2.33336625"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.50433509"
                        y3="1.91601817"
                        z3="3.16475356"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.04695346"
                        y3="1.56732962"
                        z3="-0.94422181"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.23545266"
                        y3="-1.80546836"
                        z3="0.68768345"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.14655028"
                        y3="-3.17365002"
                        z3="0.68382675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.04099484"
                        y3="-0.23196186"
                        z3="-2.47502221"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.6689368"
                        y3="0.08145035"
                        z3="-3.09111376"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.75203724"
                        y3="2.41660318"
                        z3="1.0450264"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.92892829"
                        y3="1.88339926"
                        z3="-0.6383913"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.92632002"
                        y3="-3.5759364"
                        z3="1.46414336"/>
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                        id="a50"
                        x3="1.27576104"
                        y3="-4.296252"
                        z3="-0.15082188"/>
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                        id="a51"
                        x3="-0.90279857"
                        y3="-5.12108171"
                        z3="0.64627922"/>
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                        id="a52"
                        x3="-1.13432097"
                        y3="-4.11197923"
                        z3="-0.80875159"/>
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                        id="a53"
                        x3="-4.7543238"
                        y3="0.14627226"
                        z3="2.43248614"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.61489454"
                        y3="-2.92662822"
                        z3="1.88968869"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.25258935"
                        y3="-0.84444806"
                        z3="-1.78741462"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.09608177"
                        y3="-2.06522163"
                        z3="-1.30396231"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.17685188"
                        y3="-1.38172436"
                        z3="1.84543812"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.98267703"
                        y3="1.38918825"
                        z3="2.67257765"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.286139"
                        y3="1.80893495"
                        z3="3.07183014"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.14779412"
                        y3="2.64245044"
                        z3="1.73928276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">500.7856031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25ClFN7O4S/c1-12-10-13(4-7-17(12)35(23,32)33)27-20(31)26-8-9-34-16-6-5-14(11-15(16)22)30-19(25)28-18(24)29-21(30,2)3/h4-7,10-11,26-27H,8-9,24-25H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,16,17,33,22,24,32,27,26,31,21,28,30,18,23,25,29,20,19,34,15,1,3,12,11,13,14,10,9,8,5,6,7,4,2/E:(2,3)(32,33)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.2,29.2,31.1,32.1,33.1/rA:60ClSFOO1O1O1NN2N2NNNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;;;;s8s9;s15;s15;s8;s8s10s11;s9s10s12;s18;s18;s1s21;s22;s4s23s24;s4;s13s26;;s2s28;s14;s28s30;s29;s30s32;s5s13s14;s28;s16;s16;s16;s17;s17;s17;s21;s22;s24;s11;s11;s12;s12;s26;s26;s27;s27;s31;s13;s32;s33;s14;s35;s35;s35;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H25ClFN7O4S)]</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="Cl"
                        id="a1"
                        x3="0.34763"
                        y3="0.50819"
                        z3="-1.17017"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-8.78945"
                        y3="1.10225"
                        z3="-0.36827"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-8.15535"
                        y3="2.85663"
                        z3="-0.57018"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.67141"
                        y3="-2.25335"
                        z3="-0.17016"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.20306"
                        y3="-3.04604"
                        z3="-0.93744"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-9.28492"
                        y3="0.61661"
                        z3="-1.81881"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-9.81895"
                        y3="1.19017"
                        z3="0.86535"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.49882"
                        y3="0.74926"
                        z3="-0.09689"/>
                  <atom elementType="N"
                        id="a9"
                        x3="7.25589"
                        y3="1.90776"
                        z3="1.21444"/>
                  <atom elementType="N"
                        id="a10"
                        x3="7.58734"
                        y3="1.32062"
                        z3="-1.14766"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.98576"
                        y3="0.11655"
                        z3="-2.33876"/>
                  <atom elementType="N"
                        id="a12"
                        x3="9.35463"
                        y3="2.06625"
                        z3="0.1786"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.8041"
                        y3="-3.20754"
                        z3="0.9265"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-3.59508"
                        y3="-1.69743"
                        z3="0.96757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.80443"
                        y3="1.75132"
                        z3="1.04534"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.16671"
                        y3="3.12055"
                        z3="0.67631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.22238"
                        y3="1.21189"
                        z3="2.36509"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2906"
                        y3="-0.02854"
                        z3="-0.11546"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.37483"
                        y3="0.75551"
                        z3="-1.17847"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.00312"
                        y3="1.77488"
                        z3="0.12437"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.07085"
                        y3="0.53514"
                        z3="-0.58315"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.29534"
                        y3="-1.37064"
                        z3="0.33484"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.89637"
                        y3="-0.23242"
                        z3="-0.58007"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.11231"
                        y3="-2.13836"
                        z3="0.33239"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.89131"
                        y3="-1.57806"
                        z3="-0.12416"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.60584"
                        y3="-3.60526"
                        z3="0.4004"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.84276"
                        y3="-4.08507"
                        z3="0.25469"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.50558"
                        y3="0.62474"
                        z3="1.2718"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.17297"
                        y3="0.2885"
                        z3="0.06669"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.79631"
                        y3="-1.05404"
                        z3="0.60571"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.30759"
                        y3="-0.07945"
                        z3="1.51179"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.69585"
                        y3="-0.65162"
                        z3="-0.86499"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.49845"
                        y3="-1.33597"
                        z3="-0.60001"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.88729"
                        y3="-2.67569"
                        z3="0.22911"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.00357"
                        y3="1.67176"
                        z3="2.24702"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.06412"
                        y3="3.05488"
                        z3="0.62352"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43574"
                        y3="3.86147"
                        z3="1.44891"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.55843"
                        y3="3.47734"
                        z3="-0.29306"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.66358"
                        y3="0.23009"
                        z3="2.60639"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.12234"
                        y3="1.12533"
                        z3="2.33337"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.50434"
                        y3="1.91602"
                        z3="3.16475"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.04695"
                        y3="1.56733"
                        z3="-0.94422"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.23545"
                        y3="-1.80547"
                        z3="0.68768"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.14655"
                        y3="-3.17365"
                        z3="0.68383"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.04099"
                        y3="-0.23196"
                        z3="-2.47502"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.66894"
                        y3="0.08145"
                        z3="-3.09111"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.75204"
                        y3="2.4166"
                        z3="1.04503"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.92893"
                        y3="1.8834"
                        z3="-0.63839"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.92632"
                        y3="-3.57594"
                        z3="1.46414"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.27576"
                        y3="-4.29625"
                        z3="-0.15082"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.9028"
                        y3="-5.12108"
                        z3="0.64628"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.13432"
                        y3="-4.11198"
                        z3="-0.80875"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.75432"
                        y3="0.14627"
                        z3="2.43249"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.6149"
                        y3="-2.92663"
                        z3="1.88969"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.25259"
                        y3="-0.84445"
                        z3="-1.78742"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.09608"
                        y3="-2.06522"
                        z3="-1.30396"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.17685"
                        y3="-1.38172"
                        z3="1.84544"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.98268"
                        y3="1.38919"
                        z3="2.67258"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.28614"
                        y3="1.80894"
                        z3="3.07183"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.14779"
                        y3="2.64245"
                        z3="1.73928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C21H25ClFN7O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">500.7856031999997</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/C21H25ClFN7O4S/c1-12-10-13(4-7-17(12)35(23,32)33)27-20(31)26-8-9-34-16-6-5-14(11-15(16)22)30-19(25)28-18(24)29-21(30,2)3/h4-7,10-11,26-27H,8-9,24-25H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,16,17,33,22,24,32,27,26,31,21,28,30,18,23,25,29,20,19,34,15,1,3,12,11,13,14,10,9,8,5,6,7,4,2/E:(2,3)(32,33)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.2,29.2,31.1,32.1,33.1/rA:60ClSFOO1O1O1NN2N2NNNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;;;;s8s9;s15;s15;s8;s8s10s11;s9s10s12;s18;s18;s1s21;s22;s4s23s24;s4;s13s26;;s2s28;s14;s28s30;s29;s30s32;s5s13s14;s28;s16;s16;s16;s17;s17;s17;s21;s22;s24;s11;s11;s12;s12;s26;s26;s27;s27;s31;s13;s32;s33;s14;s35;s35;s35;/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-6538.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=000276188-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 32 19 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">3 0 1 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000264 0.000043 0.073400 0.022208</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.238137e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3807.3423835177</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">964</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">137</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">137</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H25ClFN7O4S</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="Cl"
                                 id="a1"
                                 x3="-0.81751"
                                 y3="-0.466559"
                                 z3="-1.233548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="8.292462"
                                 y3="-1.462102"
                                 z3="-0.526843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.587488"
                                 y3="-3.17793"
                                 z3="-0.809008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.025088"
                                 y3="2.253664"
                                 z3="-0.098548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.873987"
                                 y3="2.927998"
                                 z3="-0.85423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.799437"
                                 y3="-0.92646"
                                 z3="-1.955647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="9.324037"
                                 y3="-1.650918"
                                 z3="0.693662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.968548"
                                 y3="-0.554473"
                                 z3="-0.136356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-7.763794"
                                 y3="-1.70466"
                                 z3="1.129822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-8.083754"
                                 y3="-0.990398"
                                 z3="-1.198596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.441425"
                                 y3="0.205587"
                                 z3="-2.341371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-9.872575"
                                 y3="-1.728851"
                                 z3="0.102579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.49237"
                                 y3="3.054034"
                                 z3="1.025317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="3.221565"
                                 y3="1.473646"
                                 z3="0.980309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.308126"
                                 y3="-1.598047"
                                 z3="0.958116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.727755"
                                 y3="-2.97196"
                                 z3="0.518591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.698035"
                                 y3="-1.147149"
                                 z3="2.298268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.730235"
                                 y3="0.174613"
                                 z3="-0.125845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.849745"
                                 y3="-0.473159"
                                 z3="-1.210659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.510769"
                                 y3="-1.489199"
                                 z3="0.052854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.536524"
                                 y3="-0.413697"
                                 z3="-0.629031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.678813"
                                 y3="1.492302"
                                 z3="0.389006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.332206"
                                 y3="0.305456"
                                 z3="-0.597162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.465985"
                                 y3="2.21155"
                                 z3="0.415297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.270826"
                                 y3="1.62601"
                                 z3="-0.076607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.902394"
                                 y3="3.572492"
                                 z3="0.536392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.563495"
                                 y3="4.000808"
                                 z3="0.403741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.038166"
                                 y3="-0.974559"
                                 z3="1.150759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.712205"
                                 y3="-0.606828"
                                 z3="-0.041378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.394125"
                                 y3="0.801359"
                                 z3="0.579093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.870645"
                                 y3="-0.235788"
                                 z3="1.433175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.268308"
                                 y3="0.395803"
                                 z3="-0.92295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.100706"
                                 y3="1.113542"
                                 z3="-0.616535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.54972"
                                 y3="2.514109"
                                 z3="0.295232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="6.498858"
                                 y3="-2.086845"
                                 z3="2.070491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.623707"
                                 y3="-2.947721"
                                 z3="0.461152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.022238"
                                 y3="-3.738352"
                                 z3="1.256271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.138512"
                                 y3="-3.26522"
                                 z3="-0.464102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.098258"
                                 y3="-0.161487"
                                 z3="2.590029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.595596"
                                 y3="-1.102982"
                                 z3="2.262897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.003822"
                                 y3="-1.877622"
                                 z3="3.064853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.555911"
                                 y3="-1.427204"
                                 z3="-1.039882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.598881"
                                 y3="1.946485"
                                 z3="0.769235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.456852"
                                 y3="3.229025"
                                 z3="0.816748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.484172"
                                 y3="0.522456"
                                 z3="-2.46734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.126563"
                                 y3="0.304461"
                                 z3="-3.086227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-10.279182"
                                 y3="-2.104912"
                                 z3="0.953824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-10.443335"
                                 y3="-1.483704"
                                 z3="-0.700456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.218237"
                                 y3="3.504148"
                                 z3="1.599728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.54694"
                                 y3="4.315628"
                                 z3="0.024124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.667068"
                                 y3="5.013299"
                                 z3="0.84465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.85035"
                                 y3="4.067876"
                                 z3="-0.659208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.313582"
                                 y3="-0.483911"
                                 z3="2.34579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.297088"
                                 y3="2.734273"
                                 z3="1.975089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.827505"
                                 y3="0.611045"
                                 z3="-1.838906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.724228"
                                 y3="1.891656"
                                 z3="-1.281413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.795598"
                                 y3="1.132432"
                                 z3="1.844815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.490716"
                                 y3="-1.864525"
                                 z3="2.502223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.78082"
                                 y3="-2.235385"
                                 z3="2.892797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.601399"
                                 y3="-3.03661"
                                 z3="1.515275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a45" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a54" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a57" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a35 a60" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C21H25ClFN7O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">500.7856031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H25ClFN7O4S/c1-12-10-13(4-7-17(12)35(23,32)33)27-20(31)26-8-9-34-16-6-5-14(11-15(16)22)30-19(25)28-18(24)29-21(30,2)3/h4-7,10-11,26-27H,8-9,24-25H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,16,17,33,22,24,32,27,26,31,21,28,30,18,23,25,29,20,19,34,15,1,3,12,11,13,14,10,9,8,5,6,7,4,2/E:(2,3)(32,33)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.2,29.2,31.1,32.1,33.1/rA:60ClSFOO1O1O1NN2N2NNNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;;;;s8s9;s15;s15;s8;s8s10s11;s9s10s12;s18;s18;s1s21;s22;s4s23s24;s4;s13s26;;s2s28;s14;s28s30;s29;s30s32;s5s13s14;s28;s16;s16;s16;s17;s17;s17;s21;s22;s24;s11;s11;s12;s12;s26;s26;s27;s27;s31;s13;s32;s33;s14;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2111848 0.0274963 0.0258333</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= 36046 NPrTT= 182311 LenC2= 22820 LenP2D= 66563.</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= 416 RedAO= T EigKep= 4.53D-04 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 364 364 364 364 364 MxSgAt= 60 MxSgA2= 60.</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">-2454.03576835572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.09044155537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054673199652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2405.22378388231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">48.866657673062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2453.82699209244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-48.603208210126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2448.79033578210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.036656310343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.90459416005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.114258377957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.64945889510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.255135264954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2454.99158201264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342123117546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.05490643425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063324421609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.07831883662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023412402371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08257306763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004254231006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08285476009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281692463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08294276372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088003627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08295764976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014886039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08297438265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016732897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08298982387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015441220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08300025813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010434253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08322612010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225861968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324561058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019490485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08322018106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025429520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324732802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027146955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324893334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001605327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324896466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324897340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324897401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324897407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.08324897411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2455.08324897</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.445297222130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.338274846844e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.675025613823e+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=      543514 IEndB=      543514 NGot=   939524096 MDV=   939170695</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939170695 LenY=   938997198</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</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= 939523076 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 1.07D+03 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 4.42D+02 6.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 1.69D+00 3.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 2.41D-03 8.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">146 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 5.64D-07 6.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 9.56D-11 1.33D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 2.22D-14 2.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.88D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 898 with 183 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 363.35 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">512.912 -29.593 312.599 -32.591 -13.228 264.532</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">845.082 -58.475 591.511 -74.262 -44.003 590.038</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">PT10208.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T13:44:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="137">-100.71803 -88.32871 -24.24472 -18.82661 -18.79988 -18.79862 -18.75840 -14.07293 -14.05635 -14.03343 -14.02233 -13.99262 -13.96849 -13.94982 -10.05941 -10.01331 -10.00399 -9.99527 -9.99404 -9.98734 -9.97850 -9.97549 -9.97455 -9.97013 -9.96969 -9.96578 -9.94777 -9.94284 -9.94222 -9.94152 -9.93743 -9.93053 -9.90931 -9.88075 -9.88062 -9.19681 -7.91932 -7.02292 -7.00889 -7.00812 -5.93919 -5.93765 -5.93650 -1.04540 -1.00780 -0.99055 -0.98558 -0.92987 -0.91647 -0.89933 -0.87424 -0.86458 -0.84382 -0.82373 -0.82028 -0.79121 -0.77769 -0.76994 -0.74672 -0.73429 -0.72666 -0.70292 -0.68966 -0.68004 -0.66766 -0.64488 -0.62693 -0.61876 -0.59973 -0.59387 -0.58657 -0.57685 -0.56505 -0.55858 -0.55631 -0.53965 -0.52096 -0.51846 -0.50403 -0.49465 -0.49082 -0.48532 -0.47247 -0.47060 -0.46233 -0.46146 -0.45023 -0.43745 -0.43574 -0.43110 -0.42579 -0.42201 -0.42050 -0.40855 -0.40793 -0.40384 -0.40344 -0.39965 -0.39553 -0.39205 -0.39044 -0.38912 -0.38465 -0.37920 -0.36608 -0.35941 -0.35728 -0.35178 -0.35111 -0.34213 -0.34016 -0.33207 -0.32297 -0.31695 -0.31621 -0.31245 -0.31233 -0.31051 -0.30681 -0.30666 -0.30466 -0.29500 -0.27964 -0.27686 -0.27045 -0.26402 -0.25458 -0.25144 -0.24693 -0.24591 -0.24052 -0.22736 -0.22542 -0.22127 -0.19752 -0.17850 -0.16776</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="279">-0.14353 -0.09478 -0.07208 -0.06960 -0.06492 -0.05586 -0.03642 -0.02186 -0.01470 -0.00374 0.00320 0.01268 0.02533 0.04570 0.05494 0.05791 0.06316 0.06648 0.06965 0.07372 0.07749 0.08407 0.08567 0.09410 0.09886 0.10097 0.10441 0.11120 0.11611 0.11947 0.12254 0.12336 0.12896 0.13275 0.13585 0.13769 0.13959 0.14583 0.15119 0.15521 0.15872 0.16116 0.16454 0.16573 0.17260 0.17594 0.17842 0.18418 0.19034 0.19483 0.20211 0.20853 0.21217 0.21459 0.21737 0.22170 0.22816 0.23115 0.23810 0.24025 0.24459 0.24761 0.25099 0.25519 0.26075 0.26718 0.26969 0.27138 0.27326 0.27788 0.28024 0.28336 0.28676 0.29789 0.30057 0.30531 0.31000 0.31159 0.31863 0.32157 0.32675 0.33039 0.33088 0.33252 0.33705 0.34159 0.34416 0.34921 0.35366 0.35791 0.36161 0.36343 0.36735 0.37158 0.37210 0.37813 0.38014 0.38246 0.38510 0.39309 0.39737 0.40015 0.40488 0.40917 0.41137 0.41923 0.42658 0.42959 0.43181 0.43399 0.44277 0.44572 0.45527 0.46368 0.47065 0.47723 0.48143 0.48423 0.48971 0.49796 0.50278 0.50459 0.51160 0.51906 0.52450 0.52653 0.53441 0.54137 0.54677 0.55521 0.56292 0.57649 0.57791 0.58786 0.58896 0.59362 0.59638 0.60401 0.60859 0.61347 0.61516 0.61678 0.62535 0.64319 0.64679 0.66492 0.67105 0.67841 0.69163 0.69555 0.69958 0.71079 0.71878 0.72605 0.73967 0.74245 0.74978 0.75789 0.76124 0.76984 0.77241 0.78059 0.78458 0.80641 0.80893 0.81458 0.82549 0.83389 0.84115 0.85029 0.85354 0.86579 0.87216 0.87664 0.88829 0.89597 0.90492 0.91268 0.91853 0.92363 0.93285 0.93968 0.94696 0.94999 0.95674 0.95752 0.96934 0.98032 0.98516 0.98586 0.99044 1.00493 1.01931 1.02440 1.03168 1.03499 1.04946 1.05454 1.07164 1.08350 1.08890 1.09608 1.10087 1.10148 1.11590 1.12997 1.13499 1.13892 1.14505 1.15379 1.15799 1.16901 1.20540 1.20793 1.25195 1.26114 1.28361 1.29315 1.29483 1.30688 1.31757 1.34729 1.35420 1.36815 1.38357 1.40124 1.40655 1.44960 1.46380 1.46555 1.50765 1.51675 1.56082 1.68678 1.76258 1.79687 4.99509 5.04649 5.09225 5.86536 5.89975 5.90267 7.30041 8.83124 22.25858 22.27037 22.37074 22.42111 22.46756 22.47190 22.51262 22.52316 22.54500 22.55079 22.56896 22.58733 22.61569 22.61681 22.62461 22.64769 22.65468 22.68506 22.69000 22.75747 22.76093 31.43904 31.46536 31.48274 31.48507 31.56493 31.58431 31.59061 41.39983 41.42243 41.52667 41.53962 52.86467 191.53056 217.73645</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl S F O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.015684 1.066938 -0.352333 -0.236795 -0.283311 -0.485830 -0.481513 -0.317556 -0.094691 -0.172057 -0.631826 -0.613544 -0.408750 -0.500589 0.188752 -0.683535 -0.709729 0.354043 0.228464 -0.021327 -0.313720 -0.375766 -0.342615 -0.331274 0.480815 -0.279100 -0.379737 0.592927 -0.332789 0.536214 -0.643339 -0.225067 -0.347131 0.320259 -0.802789 0.207441 0.237000 0.234492 0.228314 0.203205 0.243895 0.283455 0.262380 0.254223 0.339975 0.335965 0.316742 0.321357 0.207284 0.226914 0.223429 0.277762 0.234136 0.288747 0.292084 0.325784 0.299930 0.274020 0.220271 0.275182</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl S F O O O O N N N N N N N 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="35">-0.015684 1.066938 -0.352333 -0.236795 -0.283311 -0.485830 -0.481513 -0.317556 -0.094691 -0.172057 0.044115 0.024555 -0.120003 -0.200659 0.188752 -0.004602 -0.034316 0.354043 0.228464 -0.021327 -0.030265 -0.113385 -0.342615 -0.077051 0.480815 0.155098 0.121454 0.592927 -0.332789 0.536214 -0.409203 0.067017 -0.021347 0.320259 -0.033316</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">-3.23652461e+00 2.87984751e+00 2.16350291e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.12911799e+02 -2.95932289e+01 3.12598547e+02 -3.25914261e+01 -1.32283481e+01 2.64531840e+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">-1.4819 -0.0020 -0.0018 -0.0012 2.8819 4.1960 6.6629 11.2382 18.0251</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">4.5188 10.5767 17.2656 20.0670 29.1004 31.5027 39.3725 52.6169 64.6568 66.9834 74.2196 87.9057 97.1839 108.2227 122.3404 130.9165 146.1134 149.5244 159.2209 175.7230 185.2419 187.6882 199.8693 214.4417 218.3915 221.3152 225.2319 231.1504 248.2115 262.9463 268.4696 274.7788 290.6505 302.2268 307.1578 314.5590 326.0348 345.0903 350.6455 357.2639 376.9950 378.9619 383.9334 394.9929 401.3353 420.6451 422.7852 445.2076 448.5001 477.0802 482.3907 491.2292 503.9903 510.2447 518.3693 522.9458 525.9395 536.1930 551.7877 564.5748 570.4357 602.2074 609.4984 619.4274 638.8126 662.4750 670.0391 694.3489 702.1733 710.1079 716.2716 724.4560 726.1379 776.6737 790.8825 812.0497 815.8620 849.7646 850.3540 860.0519 879.4543 887.0585 897.4485 910.5427 911.7203 917.7299 944.5024 947.5190 961.4581 979.6522 980.3963 987.7992 991.2711 993.0102 1017.5082 1032.0927 1041.6966 1050.9222 1053.4533 1103.2447 1105.0125 1119.6748 1129.5609 1131.7946 1143.5622 1144.2151 1192.0527 1192.3597 1201.3017 1214.5304 1232.6444 1248.7697 1254.1575 1262.5741 1265.5641 1289.6663 1312.1682 1338.8549 1356.8089 1363.7295 1368.4774 1371.6943 1384.2445 1398.5699 1399.3862 1403.4522 1414.5412 1446.7532 1449.1948 1459.8007 1460.8204 1465.4488 1467.1413 1468.6544 1470.3787 1474.9803 1485.1294 1488.3145 1498.6479 1514.7960 1532.8545 1551.1343 1569.0074 1586.0509 1602.5870 1604.2796 1609.9267 1617.3979 1657.5374 2946.5285 2980.1044 2983.3352 2995.6350 2997.1007 3014.0099 3079.4923 3079.5077 3083.4116 3093.3284 3099.7201 3105.3509 3109.9980 3114.3967 3151.6355 3160.2649 3168.0119 3172.1337 3199.5667 3525.3130 3549.9386 3553.0746 3567.9399 3707.6153 3730.0262</array>
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                        id="a60"
                        x3="-7.147794"
                        y3="2.64245"
                        z3="1.739283"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a54" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">500.7856031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H25ClFN7O4S/c1-12-10-13(4-7-17(12)35(23,32)33)27-20(31)26-8-9-34-16-6-5-14(11-15(16)22)30-19(25)28-18(24)29-21(30,2)3/h4-7,10-11,26-27H,8-9,24-25H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,16,17,33,22,24,32,27,26,31,21,28,30,18,23,25,29,20,19,34,15,1,3,12,11,13,14,10,9,8,5,6,7,4,2/E:(2,3)(32,33)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.2,29.2,31.1,32.1,33.1/rA:60ClSFOO1O1O1NN2N2NNNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;;;;s8s9;s15;s15;s8;s8s10s11;s9s10s12;s18;s18;s1s21;s22;s4s23s24;s4;s13s26;;s2s28;s14;s28s30;s29;s30s32;s5s13s14;s28;s16;s16;s16;s17;s17;s17;s21;s22;s24;s11;s11;s12;s12;s26;s26;s27;s27;s31;s13;s32;s33;s14;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
