<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239920</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
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                        x3="0.50524"
                        y3="-1.64972"
                        z3="0.59482"/>
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                        id="a2"
                        x3="1.06886"
                        y3="1.12311"
                        z3="-0.51998"/>
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                        id="a3"
                        x3="1.53863"
                        y3="-1.20349"
                        z3="1.50836"/>
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                        x3="-0.66411"
                        y3="-2.33072"
                        z3="1.09698"/>
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                        id="a5"
                        x3="2.06974"
                        y3="0.35347"
                        z3="-1.22893"/>
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                        x3="0.31764"
                        y3="2.15131"
                        z3="-1.19607"/>
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                        x3="-1.17326"
                        y3="-1.26029"
                        z3="-2.29389"/>
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                        x3="-2.50977"
                        y3="0.51113"
                        z3="-2.52867"/>
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                        id="a9"
                        x3="-7.64909"
                        y3="1.03521"
                        z3="1.09208"/>
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                        x3="-0.05663"
                        y3="-0.12055"
                        z3="-0.04361"/>
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                        x3="-1.50134"
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                        x3="1.1726"
                        y3="-2.46467"
                        z3="-0.78588"/>
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                        z3="1.00422"/>
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                        x3="-3.55218"
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                        z3="0.47383"/>
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                        x3="-1.8074"
                        y3="-0.13358"
                        z3="-1.79532"/>
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                        id="a17"
                        x3="1.71126"
                        y3="-3.8131"
                        z3="-0.43092"/>
                  <atom elementType="C"
                        id="a18"
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                        y3="2.75023"
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                        z3="-0.54346"/>
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                        z3="1.21439"/>
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                        z3="1.97024"/>
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                        x3="-5.83522"
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                        z3="-0.3207"/>
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                        x3="-6.28313"
                        y3="1.08418"
                        z3="0.94192"/>
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                        x3="1.34681"
                        y3="-6.08741"
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                        y3="4.95455"
                        z3="0.03338"/>
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                        y3="-5.34865"
                        z3="-0.25191"/>
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                        x3="5.03473"
                        y3="3.48603"
                        z3="1.04074"/>
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                        x3="2.71384"
                        y3="-6.35423"
                        z3="0.18983"/>
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                        x3="4.70794"
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                        z3="0.45313"/>
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                        x3="-2.05369"
                        y3="-0.83262"
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                        z3="-0.5047"/>
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                        x3="-1.55381"
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                        z3="1.15671"/>
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                        id="a37"
                        x3="0.41831"
                        y3="-2.56326"
                        z3="-1.61128"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.96273"
                        y3="-1.83259"
                        z3="-1.2871"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.87879"
                        y3="2.12578"
                        z3="1.65706"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.07703"
                        y3="0.86055"
                        z3="1.63377"/>
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                        id="a41"
                        x3="-3.32441"
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                        z3="2.50835"/>
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                        id="a42"
                        x3="-4.08803"
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                        z3="-1.52411"/>
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                        id="a43"
                        x3="-0.22426"
                        y3="-4.61808"
                        z3="0.13658"/>
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                        z3="-0.14154"/>
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                        y3="-3.29908"
                        z3="-0.90263"/>
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                        y3="1.54913"
                        z3="1.66833"/>
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                        id="a47"
                        x3="-5.76299"
                        y3="0.39885"
                        z3="2.93575"/>
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                        id="a48"
                        x3="-6.55793"
                        y3="1.76907"
                        z3="-1.09203"/>
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                        id="a49"
                        x3="-1.35579"
                        y3="-1.3965"
                        z3="-3.2628"/>
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                        id="a50"
                        x3="0.67127"
                        y3="-6.86779"
                        z3="0.6737"/>
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                        id="a51"
                        x3="3.13919"
                        y3="5.90655"
                        z3="-0.43092"/>
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                        id="a52"
                        x3="4.64379"
                        y3="-5.55186"
                        z3="-0.35408"/>
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                        id="a53"
                        x3="6.05678"
                        y3="3.29176"
                        z3="1.36401"/>
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                        id="a54"
                        x3="3.10281"
                        y3="-7.34162"
                        z3="0.43116"/>
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                        id="a55"
                        x3="5.47303"
                        y3="5.47396"
                        z3="0.31888"/>
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                        id="a56"
                        x3="-7.9135"
                        y3="0.72435"
                        z3="1.99161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
               </bondArray>
               <formula concise="C23H23NO7S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">466.37859999999966</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/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25-26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,30,29,31,21,23,22,24,19,20,25,26,12,13,14,15,17,18,27,11,16,10,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(28,29,30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:56SSO1O1O1O1OO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;s1s2;s10;s11;s1;s2;s12;s7s8s11;s13;s14;s15;s15;s17;s18;s17;s18;s19;s20;s9s25s26;s21;s22;s23;s24;s28s30;s29s31;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s7;s28;s29;s30;s31;s32;s33;s9;/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-21810.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=000239920.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">000239920</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="56">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="56">0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 2 2 2 2 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 28 29 29 30 30 31 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 4 10 13 5 6 10 14 16 49 16 27 56 11 12 16 34 15 35 36 17 37 38 18 39 40 19 20 21 23 22 24 25 41 26 42 28 43 29 44 30 45 31 46 27 47 27 48 32 50 33 51 32 52 33 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4497 1.4434 1.7497 1.7366 1.448 1.4417 1.7437 1.7445 1.3857 0.9953 1.2028 1.3751 0.9878 1.4729 1.5431 1.5388 1.1405 1.5033 1.1188 1.1088 1.4948 1.1225 1.1292 1.497 1.1133 1.1308 1.4015 1.4083 1.4048 1.4029 1.4047 1.4026 1.3974 1.0904 1.3903 1.0959 1.3962 1.0929 1.3962 1.0927 1.3981 1.0895 1.3981 1.0897 1.4012 1.0845 1.4062 1.0879 1.3993 1.0896 1.3993 1.0897 1.3978 1.0894 1.3978 1.0894 1.0883 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">3 3 3 4 4 10 5 5 5 6 6 10 16 27 1 1 2 10 10 10 12 12 16 11 11 11 15 15 35 1 1 1 17 17 37 2 2 2 18 18 39 12 12 19 7 7 8 13 13 21 14 14 22 15 15 25 15 15 26 17 17 28 18 18 29 17 17 30 18 18 31 19 19 27 20 20 27 9 9 25 21 21 32 22 22 33 23 23 32 24 24 33 28 28 30 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 2 2 2 2 2 7 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 10 13 10 13 13 6 10 14 10 14 14 49 56 2 11 11 12 16 34 16 34 34 15 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 20 20 8 11 11 21 23 23 22 24 24 25 41 41 26 42 42 28 43 43 29 44 44 30 45 45 31 46 46 27 47 47 27 48 48 25 26 26 32 50 50 33 51 51 32 52 52 33 53 53 30 54 54 31 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">120.2317 100.9425 111.8096 106.2081 111.5016 104.089 120.6383 101.5846 111.4097 107.4844 110.5823 103.1878 112.1847 112.1216 121.047 117.3533 121.2887 112.8349 110.6185 109.0751 109.8044 108.2304 106.017 111.0901 110.1799 109.833 110.6233 109.839 105.1095 111.9012 111.5676 111.0461 109.7276 110.9907 101.1266 111.1575 112.6889 110.8123 109.3908 110.5441 101.8947 120.1932 119.9962 119.8099 118.9262 109.8741 131.1307 120.0623 120.0593 119.8713 120.0321 120.0447 119.9162 120.6795 120.1296 119.1905 120.6532 119.4742 119.8657 119.8647 120.2815 119.8479 119.8383 120.3625 119.7917 119.8724 120.2689 119.8583 119.8498 120.2813 119.8681 118.2391 120.5179 121.2429 118.3244 121.8779 119.7975 122.5391 115.1693 122.2916 120.2854 119.7168 119.9977 120.2829 119.7137 120.0032 120.2699 119.7074 120.0226 120.2665 119.7061 120.0273 119.8358 120.0523 120.1117 119.8458 120.0446 120.1092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="145">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 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">3 3 4 4 13 13 3 3 3 4 4 4 10 10 10 5 5 6 6 14 14 5 5 5 6 6 6 10 10 10 49 49 56 56 1 1 1 2 2 2 10 10 10 16 16 16 34 34 34 10 10 12 12 34 34 11 11 35 35 36 36 1 1 37 37 38 38 2 2 39 39 40 40 12 12 20 20 12 12 19 19 13 13 23 23 13 13 21 21 14 14 24 24 14 14 22 22 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 50 50 22 22 51 51 23 23 52 52 24 24 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 27 27 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 27 27 27 27 27 27 27 27 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">2 11 2 11 2 11 17 37 38 17 37 38 17 37 38 1 11 1 11 1 11 18 39 40 18 39 40 18 39 40 8 11 25 26 12 16 34 12 16 34 15 35 36 15 35 36 15 35 36 7 8 7 8 7 8 19 20 19 20 19 20 21 23 21 23 21 23 22 24 22 24 22 24 25 41 25 41 26 42 26 42 28 43 28 43 30 45 30 45 29 44 29 44 31 46 31 46 27 47 27 47 27 48 27 48 32 50 32 50 33 51 33 51 32 52 32 52 33 53 33 53 9 26 9 26 9 25 9 25 30 54 30 54 31 55 31 55 28 54 28 54 29 55 29 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">43.9685 -142.3548 170.1431 -16.1802 -72.0502 101.6265 71.9134 -164.7125 -52.7231 -65.8624 57.5116 169.501 -179.953 -56.579 55.4104 43.2421 -130.1847 170.8305 -2.5963 -72.2732 114.3001 68.4115 -168.3808 -54.933 -68.6388 54.5689 168.0167 176.6768 -60.1155 53.3323 2.1361 179.4469 -0.2815 179.6237 134.6314 -101.9186 14.3154 -51.7081 71.7418 -172.0242 -156.718 80.3295 -34.9973 79.3821 -43.5703 -158.8972 -35.919 -158.8715 85.8017 48.4574 -134.668 173.6404 -9.4849 -69.6602 107.2145 88.4189 -91.8967 -148.8843 30.8001 -33.2984 146.3861 64.9416 -116.0314 -59.4648 119.5623 -170.3911 8.636 65.3707 -115.5911 -59.7081 119.3301 -171.1314 7.9068 179.2175 -1.0125 -0.4676 179.3024 -179.1659 1.791 0.5198 -178.5234 178.9121 -1.9714 -0.1168 178.9998 -178.8828 1.3588 0.1461 -179.6123 178.8839 -2.1155 -0.1555 178.8451 -178.8592 1.4678 0.1801 -179.4929 0.081 179.9504 -179.6911 0.1782 -0.1819 179.9815 178.8576 -0.979 -0.0538 179.8202 -179.1743 0.6998 -0.0462 179.7801 -179.0526 0.7738 -0.0049 -179.9252 179.7545 -0.1659 -0.0031 -179.8924 179.6713 -0.218 -179.8357 0.2658 0.2959 -179.6025 179.8792 -0.2154 -0.2808 179.6247 0.195 -179.9748 -179.6788 0.1515 0.2231 -179.9952 -179.6028 0.179 -0.1655 -179.9956 179.7546 -0.0755 -0.1983 -179.9799 179.6907 -0.0909</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">311</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 161221 LenC2= 24717 LenP2D= 71405.</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= 392 RedAO= T EigKep= 6.75D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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 44 out of a maximum of 311</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="301">3.07456 3.08839 3.79860 4.05448 3.08753 3.08405 3.67706 3.91540 2.65934 1.88077 2.34804 2.66006 1.86965 2.80817 2.95426 2.90422 2.11205 2.87744 2.08494 2.08719 2.76692 2.07774 2.07372 2.78520 2.07909 2.07741 2.68100 2.68219 2.69604 2.69662 2.69049 2.69179 2.66647 2.07350 2.66238 2.06864 2.65988 2.07235 2.66252 2.07251 2.66165 2.07142 2.66380 2.07287 2.67616 2.07507 2.67103 2.06721 2.67786 2.06946 2.67657 2.06957 2.67643 2.07019 2.67530 2.07034 2.07093 2.07093 2.08998 1.75876 1.93709 1.77484 1.87544 2.02768 2.07130 1.94620 1.92881 1.84577 1.95438 1.67465 1.90760 1.93247 1.92038 1.98003 2.04576 1.92082 2.03467 1.79970 1.94995 1.88222 1.86366 1.96575 1.89363 1.84865 1.94511 1.91956 1.88710 1.90133 1.66516 1.70013 2.05412 2.04354 2.00929 1.92965 1.71758 1.69941 2.04328 2.02466 1.98582 2.09528 2.12281 2.06510 2.13805 1.92599 2.21803 2.10541 2.09438 2.08336 2.10744 2.08945 2.08626 2.11525 2.08915 2.07878 2.11548 2.07974 2.08785 2.10016 2.08599 2.09703 2.09903 2.08829 2.09586 2.09430 2.07675 2.11211 2.09316 2.08158 2.10844 2.08390 2.09648 2.10279 2.08625 2.12040 2.07651 2.14239 2.04047 2.10032 2.09271 2.09621 2.09426 2.09294 2.09506 2.09518 2.09800 2.09013 2.09505 2.09826 2.08936 2.09555 2.09768 2.09137 2.09413 2.09662 2.09181 2.09475 1.22211 -2.73062 -2.90177 -0.57132 -0.87200 1.45846 0.28165 2.40632 -1.84782 -2.03376 0.09091 2.11995 2.27664 -1.88187 0.14716 0.43388 -1.86267 2.70845 0.41190 -1.57009 2.41654 0.37212 2.52146 -1.74632 -1.97897 0.17036 2.18577 2.39027 -1.74358 0.27183 0.09162 -3.09750 -0.00747 3.13440 2.41600 -1.62354 0.41178 -1.59820 0.64544 2.68077 -2.58931 1.53211 -0.49039 1.40471 -0.75705 -2.77956 -0.63814 -2.79990 1.46078 0.74707 -2.44478 2.97655 -0.21529 -1.25261 1.83873 1.34740 -1.79219 -2.80280 0.34080 -0.71019 2.43341 1.57349 -1.57861 -0.29423 2.83685 -2.80405 0.32704 1.62245 -1.52897 -0.32428 2.80748 -2.74792 0.38385 3.13667 -0.00073 -0.00686 3.13892 -3.13085 0.02722 0.01272 -3.11240 3.11284 -0.02626 -0.01831 3.12578 -3.11283 0.03699 0.01839 -3.11498 3.11755 -0.02004 -0.01424 3.13136 -3.11655 0.02988 0.01533 -3.12142 -0.00189 -3.13826 3.13553 -0.00083 -0.00970 3.13780 3.11535 -0.02034 0.00743 -3.13511 -3.13668 0.00398 0.00449 -3.13514 -3.14112 0.00244 -0.00766 3.12998 3.12553 -0.02002 -0.00675 3.12950 3.12993 -0.01701 -3.13621 0.00511 0.00014 3.14145 -3.14125 0.00060 -0.00542 3.13644 0.00351 -3.13959 -3.13715 0.00294 0.00423 -3.13705 -3.13933 0.00258 -0.00338 3.13972 -3.14101 0.00209 -0.00309 3.13819 -3.13931 0.00197</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">0.000122 0.000012 0.004526 0.001191</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">-1.570598e-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 2 2 2 2 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 28 29 29 30 30 31 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 4 10 13 5 6 10 14 16 49 16 27 56 11 12 16 34 15 35 36 17 37 38 18 39 40 19 20 21 23 22 24 25 41 26 42 28 43 29 44 30 45 31 46 27 47 27 48 32 50 33 51 32 52 33 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.6269 1.6343 2.0102 2.1451 1.6339 1.632 1.9459 2.0721 1.4072 0.9953 1.2425 1.4077 0.9894 1.486 1.5634 1.5369 1.1177 1.5227 1.1033 1.1045 1.4642 1.0995 1.0974 1.4738 1.1002 1.0993 1.4187 1.4194 1.4267 1.427 1.4237 1.4245 1.411 1.0972 1.4089 1.0947 1.4075 1.0966 1.4089 1.0967 1.4085 1.0962 1.4096 1.0969 1.4162 1.0981 1.4134 1.0939 1.4171 1.0951 1.4164 1.0952 1.4163 1.0955 1.4157 1.0956 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">3 3 3 4 4 10 5 5 5 6 6 10 16 27 1 1 2 10 10 10 12 12 16 11 11 11 15 15 35 1 1 1 17 17 37 2 2 2 18 18 39 12 12 19 7 7 8 13 13 21 14 14 22 15 15 25 15 15 26 17 17 28 18 18 29 17 17 30 18 18 31 19 19 27 20 20 27 9 9 25 21 21 32 22 22 33 23 23 32 24 24 33 28 28 30 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 2 2 2 2 2 7 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 10 13 10 13 13 6 10 14 10 14 14 49 56 2 11 11 12 16 34 16 34 34 15 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 20 20 8 11 11 21 23 23 22 24 24 25 41 41 26 42 42 28 43 43 29 44 44 30 45 45 31 46 46 27 47 47 27 48 48 25 26 26 32 50 50 33 51 51 32 52 52 33 53 53 30 54 54 31 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">119.7386 100.7775 110.985 101.6889 107.4651 116.1698 118.6746 111.4954 110.5114 105.769 111.9964 95.9303 109.3013 110.7221 110.0433 113.4404 117.202 110.0593 116.5855 103.1144 111.7215 107.8383 106.7738 112.629 108.4967 105.9198 111.4415 109.984 108.128 108.9322 95.4194 97.4214 117.6876 117.0781 115.1261 110.5606 98.4073 97.3594 117.0835 116.006 113.7728 120.0521 121.6244 118.3234 122.5017 110.3553 127.0786 120.6291 120.0013 119.3669 120.7545 119.7097 119.5335 121.1931 119.6985 119.108 121.2077 119.1587 119.627 120.3303 119.5166 120.1529 120.2653 119.6485 120.0857 119.9961 118.9897 121.0126 119.9292 119.2646 120.8055 119.399 120.1211 120.4792 119.5321 121.491 118.9761 122.7482 116.9108 120.341 119.9033 120.1053 119.9914 119.917 120.0401 120.0429 120.2063 119.7569 120.0364 120.2208 119.7138 120.0647 120.1884 119.8263 119.9852 120.1283 119.8502 120.0215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="144">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 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">3 3 4 4 13 13 3 3 3 4 4 4 10 10 10 5 5 6 6 14 14 5 5 5 6 6 6 10 10 10 49 49 56 56 1 1 1 2 2 2 10 10 10 16 16 16 34 34 34 10 10 12 12 34 34 11 11 35 35 36 36 1 1 37 37 38 38 2 2 39 39 40 40 12 12 20 20 12 12 19 19 13 13 23 23 13 13 21 21 14 14 24 24 14 14 22 22 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 50 50 22 22 51 51 23 23 52 52 24 24 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 27 27 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 27 27 27 27 27 27 27 27 32 32 32 32 33 33 33 33 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">2 11 2 11 2 11 17 37 38 17 37 38 17 37 38 1 11 1 11 1 11 18 39 40 18 39 40 18 39 40 8 11 25 26 12 16 34 12 16 34 15 35 36 15 35 36 15 35 36 7 8 7 8 7 8 19 20 19 20 19 20 21 23 21 23 21 23 22 24 22 24 22 24 25 41 25 41 26 42 26 42 28 43 28 43 30 45 30 45 29 44 29 44 31 46 31 46 27 47 27 47 27 48 27 48 32 50 32 50 33 51 33 51 32 52 32 52 33 53 33 53 9 26 9 26 9 25 9 25 30 54 30 54 31 55 31 55 28 54 28 54 29 55 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">70.0744 -156.4102 -166.2131 -32.6977 -49.9079 83.6075 16.132 137.8656 -105.8722 -116.5273 5.2063 121.4685 130.4399 -107.8265 8.4357 24.7888 -106.7869 155.1105 23.5348 -90.0156 138.4088 21.3159 144.4761 -100.0587 -113.4054 9.7549 125.2201 136.9228 -99.917 15.5482 5.2489 -177.4766 -0.433 179.5824 138.4567 -92.9847 23.6274 -91.538 37.0205 153.6327 -148.3494 87.7977 -28.0891 80.479 -43.3739 -159.2607 -36.5565 -160.4094 83.7038 42.7873 -140.094 170.5383 -12.3429 -71.7851 105.3336 77.2029 -102.6831 -160.5902 19.5238 -40.6887 139.4254 90.1586 -90.4367 -16.8638 162.5409 -160.6502 18.7545 92.9583 -87.5946 -18.5845 160.8627 -157.4563 21.9909 179.7157 -0.0438 -0.3947 179.8459 -179.3827 1.5621 0.7294 -178.3257 178.3616 -1.496 -1.0468 179.0955 -178.3594 2.1068 1.0529 -178.4809 178.63 -1.1356 -0.8181 179.4162 -178.5723 1.7037 0.8817 -178.8423 -0.1075 -179.8079 179.6533 -0.047 -0.5549 179.7838 178.4958 -1.1654 0.4247 -179.6285 -179.7185 0.2283 0.2582 -179.6285 -179.9772 0.1361 -0.4417 179.3311 179.0825 -1.1447 -0.3889 179.3044 179.3308 -0.9759 -179.6911 0.293 0.0081 179.9922 -179.9818 0.0332 -0.3119 179.7031 0.1985 -179.8858 -179.7484 0.1674 0.2422 -179.7419 -179.8711 0.1448 -0.1894 179.895 -179.9616 0.1228 -0.1762 179.8078 -179.8684</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.505235"
                                 y3="-1.649715"
                                 z3="0.59482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.068865"
                                 y3="1.123114"
                                 z3="-0.519977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.538629"
                                 y3="-1.203486"
                                 z3="1.508364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.664111"
                                 y3="-2.330718"
                                 z3="1.096983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.069738"
                                 y3="0.353472"
                                 z3="-1.228929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.31764"
                                 y3="2.151306"
                                 z3="-1.196075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.173257"
                                 y3="-1.260291"
                                 z3="-2.293892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.509772"
                                 y3="0.511131"
                                 z3="-2.528665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.649085"
                                 y3="1.03521"
                                 z3="1.092078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.056631"
                                 y3="-0.120553"
                                 z3="-0.043608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.501343"
                                 y3="0.018108"
                                 z3="-0.294898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.073728"
                                 y3="1.354302"
                                 z3="0.222972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.172604"
                                 y3="-2.464673"
                                 z3="-0.785882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.679975"
                                 y3="1.7119"
                                 z3="1.00422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.552176"
                                 y3="1.248472"
                                 z3="0.47383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.807395"
                                 y3="-0.133581"
                                 z3="-1.79532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.711258"
                                 y3="-3.813099"
                                 z3="-0.430915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.738318"
                                 y3="2.750228"
                                 z3="0.797213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.026559"
                                 y3="0.818904"
                                 z3="1.72069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.464971"
                                 y3="1.587805"
                                 z3="-0.543463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.842512"
                                 y3="-4.82264"
                                 z3="0.015852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.409978"
                                 y3="3.980058"
                                 z3="0.203251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.08235"
                                 y3="-4.07905"
                                 z3="-0.56274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.05467"
                                 y3="2.504166"
                                 z3="1.21439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.398798"
                                 y3="0.732342"
                                 z3="1.970237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.83522"
                                 y3="1.511503"
                                 z3="-0.3207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.283135"
                                 y3="1.084185"
                                 z3="0.941917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.346809"
                                 y3="-6.087409"
                                 z3="0.324572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.395359"
                                 y3="4.954554"
                                 z3="0.033376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.578438"
                                 y3="-5.348645"
                                 z3="-0.25191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.034733"
                                 y3="3.486031"
                                 z3="1.040739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.71384"
                                 y3="-6.354232"
                                 z3="0.18983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.70794"
                                 y3="4.711509"
                                 z3="0.453128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.053685"
                                 y3="-0.832619"
                                 z3="0.226509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.855281"
                                 y3="2.175639"
                                 z3="-0.504695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.553814"
                                 y3="1.649566"
                                 z3="1.156707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.418305"
                                 y3="-2.563255"
                                 z3="-1.611279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.962731"
                                 y3="-1.832588"
                                 z3="-1.287104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.87879"
                                 y3="2.12578"
                                 z3="1.65706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.077035"
                                 y3="0.860545"
                                 z3="1.633766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.324407"
                                 y3="0.543997"
                                 z3="2.508349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.088031"
                                 y3="1.899712"
                                 z3="-1.524113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.224255"
                                 y3="-4.618082"
                                 z3="0.136577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.391045"
                                 y3="4.172372"
                                 z3="-0.141543">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.762842"
                                 y3="-3.299077"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.317758"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-1.35579"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.671266"
                                 y3="-6.867792"
                                 z3="0.673697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.139187"
                                 y3="5.906547"
                                 z3="-0.43092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.643788"
                                 y3="-5.551863"
                                 z3="-0.354081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.056784"
                                 y3="3.291764"
                                 z3="1.364013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.102808"
                                 y3="-7.341621"
                                 z3="0.431155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.473028"
                                 y3="5.473965"
                                 z3="0.318879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.913501"
                                 y3="0.724352"
                                 z3="1.991608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a56" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                        </bondArray>
                        <formula concise="C23H23NO7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">466.37859999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25-26H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,30,29,31,21,23,22,24,19,20,25,26,12,13,14,15,17,18,27,11,16,10,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(28,29,30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:56SSO1O1O1O1OO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;s1s2;s10;s11;s1;s2;s12;s7s8s11;s13;s14;s15;s15;s17;s18;s17;s18;s19;s20;s9s25s26;s21;s22;s23;s24;s28s30;s29s31;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s7;s28;s29;s30;s31;s32;s33;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1160415 0.0884792 0.0567508</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 z3="0.774901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.838875"
                                 y3="0.497434"
                                 z3="1.601969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.353091"
                                 y3="1.836334"
                                 z3="-0.368064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.118409"
                                 y3="-4.420794"
                                 z3="0.12858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.786912"
                                 y3="3.166298"
                                 z3="0.208076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.223714"
                                 y3="-2.399745"
                                 z3="-0.744422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.73547"
                                 y3="0.9189"
                                 z3="1.209141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.209414"
                                 y3="0.209722"
                                 z3="1.774761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.725973"
                                 y3="1.564594"
                                 z3="-0.205926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.152925"
                                 y3="0.749764"
                                 z3="0.8672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.372576"
                                 y3="-4.957195"
                                 z3="0.475716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.188706"
                                 y3="3.083666"
                                 z3="0.093025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.475437"
                                 y3="-2.942607"
                                 z3="-0.394641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.138199"
                                 y3="0.842787"
                                 z3="1.092657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.553671"
                                 y3="-4.219675"
                                 z3="0.21269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.866761"
                                 y3="1.922345"
                                 z3="0.537708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.552512"
                                 y3="-0.528231"
                                 z3="0.160558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.737033"
                                 y3="2.506226"
                                 z3="-0.252607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.449297"
                                 y3="1.801854"
                                 z3="1.364971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.117727"
                                 y3="-3.287355"
                                 z3="-0.959163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.73588"
                                 y3="-1.788244"
                                 z3="-1.638672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.136901"
                                 y3="3.180049"
                                 z3="0.891294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.140428"
                                 y3="1.519448"
                                 z3="1.68905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.112536"
                                 y3="0.081209"
                                 z3="2.311293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.018343"
                                 y3="2.446783"
                                 z3="-1.212819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.201472"
                                 y3="-4.986004"
                                 z3="0.334453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.259035"
                                 y3="4.064056"
                                 z3="-0.135699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.146728"
                                 y3="-1.406361"
                                 z3="-1.201389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.160383"
                                 y3="0.083779"
                                 z3="1.627578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.538601"
                                 y3="-0.423473"
                                 z3="2.609312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.473391"
                                 y3="1.966021"
                                 z3="-0.896489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.456716"
                                 y3="-0.576819"
                                 z3="-3.307479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.436548"
                                 y3="-5.942579"
                                 z3="0.949204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.753498"
                                 y3="3.917106"
                                 z3="-0.337993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.390137"
                                 y3="-2.374879"
                                 z3="-0.597422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.663939"
                                 y3="-0.054118"
                                 z3="1.438269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.529613"
                                 y3="-4.639326"
                                 z3="0.48178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.957539"
                                 y3="1.860971"
                                 z3="0.451591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.731623"
                                 y3="-0.069806"
                                 z3="1.751463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a56" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                        </bondArray>
                        <formula concise="C23H23NO7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">466.37859999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25-26H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,30,29,31,21,23,22,24,19,20,25,26,12,13,14,15,17,18,27,11,16,10,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(28,29,30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:56SSO1O1O1O1OO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;s1s2;s10;s11;s1;s2;s12;s7s8s11;s13;s14;s15;s15;s17;s18;s17;s18;s19;s20;s9s25s26;s21;s22;s23;s24;s28s30;s29s31;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s7;s28;s29;s30;s31;s32;s33;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1885203 0.0651719 0.0550575</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 355 356 357 357 357 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 161221 LenC2= 24505 LenP2D= 70727.</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= 392 RedAO= T EigKep= 7.22D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 350 351 351 351 352 MxSgAt= 56 MxSgA2= 56.</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">-2264.04113847706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2263.53634648004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.504791997016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2264.60906623821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.072719758167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2264.66890544410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059839205896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.14490782636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.476002382258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.18726988976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042362063398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20142314595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014153256187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20440758926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002984443310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20463180654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224217280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20465199176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020185219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20465595967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003967913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20431283466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000343125015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20433102267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018188013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20432738994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003632735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20433160065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004210719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20433174230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20433174805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20433174849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20433174861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.20433174873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</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">-2265.20433175</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">2.259842557682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.318001875562e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.725962312021e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</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">7.30270373e-01 -5.22855561e-01 5.56428833e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">16 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.016075701 0.049904464 -0.115464941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027292305 -0.052496780 0.115307375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.133026114 0.041326555 0.115411686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.150765283 -0.090478952 0.064104750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.135044379 -0.083756861 -0.089387248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.096072628 0.134855748 -0.090268145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015146325 -0.023285648 -0.002316166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039829902 0.046118521 -0.032591182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026322926 -0.001512397 0.004679492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057141605 0.001326667 -0.001115680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005470449 0.002079594 -0.000053370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003424594 0.015770490 -0.001726377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034687315 -0.029665377 -0.083455549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028823211 0.013741593 0.085221314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006430197 0.004848421 -0.002347499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025950998 -0.033245717 0.025047154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000652349 0.001204592 0.002268634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704515 -0.000505006 -0.001456221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003543042 -0.002540637 0.005111021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003314606 0.004786257 -0.009377765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009407377 -0.000898778 0.000738752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007831308 0.004218742 -0.002651308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003964120 0.004260145 -0.001344439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001746143 -0.005936019 0.002093665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076062 -0.000385349 -0.000944743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001915378 -0.000453318 0.000578702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168877 0.001190610 -0.004384071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006654187 -0.007762788 0.003496000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002553407 0.009563624 -0.004758396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011194084 -0.001881915 -0.001908644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010489025 -0.002348914 0.004058098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116884 -0.009044618 0.002451135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006589327 0.007082807 -0.001553354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013899883 0.011858890 -0.006061233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002738530 -0.009677781 0.004744558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152762 -0.005667754 -0.000064229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002404865 0.006151813 0.019245663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011119153 -0.001476366 0.018247830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005387635 -0.002804211 -0.014889215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007026475 0.005259595 -0.019657049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003462889 -0.000263622 0.002901946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148586 0.000090329 0.002354151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001375629 0.000560469 -0.000469901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001705528 0.000103521 0.000195364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025022 0.003864401 -0.001027082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178124 -0.004096969 0.001403457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003968766 -0.002392369 0.007528321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003407127 0.000622433 -0.001455762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481209 0.004140703 0.001860033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002427301 -0.003008581 0.001289345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000837314 0.003478002 -0.001596504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004144330 -0.000931161 -0.000455048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003889742 -0.000623610 0.001333714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001894976 -0.004471178 0.001109211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003491477 0.003351474 -0.000553883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275414 -0.000147783 0.000553631</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.150765283</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034731704</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">-2265.38444161646</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446241498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020798521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38445553478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006880196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446264049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007105704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446288947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446290465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446292332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446292474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446292476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446292486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</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">-2265.38446292</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">2.256175802869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.298415674402e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.631855015193e+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=      484358 IEndB=      484358 NGot=   939524096 MDV=   939210435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210435 LenY=   939056330</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="392">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="392">-88.289776 -88.278145 -18.822552 -18.788746 -18.779038 -18.778470 -18.777516 -18.775888 -18.773834 -14.061061 -10.049525 -9.969674 -9.964257 -9.963657 -9.960809 -9.942925 -9.941578 -9.933129 -9.932345 -9.930235 -9.929934 -9.928535 -9.926687 -9.926561 -9.925738 -9.924486 -9.923379 -9.907647 -9.907286 -9.905775 -9.904058 -9.898931 -9.897296 -7.881236 -7.869915 -5.901514 -5.900006 -5.897271 -5.890435 -5.887966 -5.886167 -1.027982 -0.976776 -0.967375 -0.965672 -0.949770 -0.887621 -0.884351 -0.832379 -0.803322 -0.801972 -0.773744 -0.737833 -0.734592 -0.712061 -0.697332 -0.694963 -0.674913 -0.673925 -0.661721 -0.648668 -0.616319 -0.610273 -0.592231 -0.568654 -0.566926 -0.559101 -0.549398 -0.545387 -0.539088 -0.522835 -0.488647 -0.485476 -0.482186 -0.481473 -0.469762 -0.446132 -0.442331 -0.439533 -0.436730 -0.434080 -0.427480 -0.422608 -0.416561 -0.414406 -0.412019 -0.404001 -0.401745 -0.395754 -0.393919 -0.393400 -0.388112 -0.386716 -0.384465 -0.377940 -0.377444 -0.372226 -0.362890 -0.356751 -0.347396 -0.345838 -0.343285 -0.336100 -0.330045 -0.328875 -0.324773 -0.318890 -0.317060 -0.309217 -0.293787 -0.289012 -0.288485 -0.279804 -0.271861 -0.269413 -0.260660 -0.258362 -0.253760 -0.252597 -0.250237 -0.247129 -0.245264 -0.243957 -0.235646 -0.230169 -0.225127 -0.221458 -0.189581 -0.142575 -0.124027 -0.086850 -0.075125 -0.062674 -0.059836 -0.055244 -0.048324 -0.044643 -0.034490 -0.024365 -0.018052 -0.009788 -0.001695 0.022012 0.033203 0.035988 0.072495 0.077762 0.082155 0.088525 0.089882 0.098421 0.102218 0.108281 0.108963 0.113512 0.114930 0.116707 0.120314 0.124673 0.128891 0.135876 0.139293 0.146619 0.150452 0.152121 0.154878 0.158879 0.161003 0.165929 0.168243 0.169582 0.177786 0.179974 0.192059 0.195691 0.204634 0.210417 0.211029 0.213734 0.218649 0.221880 0.226944 0.238129 0.238762 0.244307 0.249543 0.253927 0.256836 0.267639 0.271859 0.278214 0.285220 0.287092 0.288990 0.296288 0.302438 0.309378 0.309913 0.314435 0.322237 0.328561 0.331724 0.333669 0.335019 0.338015 0.343101 0.343903 0.345559 0.346940 0.348226 0.355638 0.358105 0.359956 0.364792 0.366859 0.368259 0.372278 0.373461 0.375284 0.377764 0.380727 0.384167 0.391941 0.396178 0.397379 0.400465 0.402708 0.412514 0.418915 0.423231 0.425902 0.426183 0.429087 0.442673 0.448410 0.451460 0.452805 0.461639 0.468883 0.471843 0.478306 0.481606 0.483742 0.489310 0.500033 0.509170 0.516183 0.522651 0.526027 0.533507 0.555727 0.562629 0.573827 0.577590 0.581624 0.586496 0.591135 0.598890 0.606180 0.614150 0.623930 0.627530 0.637047 0.640089 0.652086 0.654902 0.658052 0.660197 0.667533 0.673745 0.676101 0.682036 0.683564 0.690637 0.703072 0.704873 0.717564 0.724630 0.726114 0.734144 0.741240 0.747702 0.762178 0.772406 0.784599 0.790511 0.803891 0.811499 0.821887 0.835514 0.841587 0.848492 0.856464 0.866874 0.878665 0.887959 0.892265 0.898625 0.908727 0.911423 0.920546 0.922696 0.924508 0.936721 0.944594 0.949331 0.955762 0.961282 0.976065 0.984643 1.004686 1.010691 1.014240 1.023667 1.029024 1.048969 1.055672 1.063322 1.068575 1.070659 1.094356 1.099658 1.120910 1.125920 1.146908 1.164712 1.170553 1.183382 1.196265 1.210293 1.234699 1.245753 1.255484 1.268333 1.283607 1.298236 1.328752 1.348471 1.353584 1.376726 1.422196 1.435044 1.452255 1.477613 1.520488 1.537081 1.552841 1.615569 1.644735 1.718964 1.747202 5.056643 5.100694 5.112033 5.155304 5.160014 5.205282 7.217120 7.361580 22.279380 22.282272 22.304387 22.393927 22.498752 22.508776 22.523621 22.533600 22.537339 22.579178 22.585451 22.593540 22.600780 22.642707 22.646250 22.651578 22.661296 22.663798 22.685365 22.705874 22.755234 22.760849 22.785507 31.447764 41.395004 41.417356 41.429965 41.445898 41.460972 41.521875 41.541944 191.429067 191.581791</array>
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                        y3="-4.95719537"
                        z3="0.47571557"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.18870581"
                        y3="3.08366571"
                        z3="0.09302499"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.47543671"
                        y3="-2.94260725"
                        z3="-0.39464058"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.13819877"
                        y3="0.84278685"
                        z3="1.09265685"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.55367101"
                        y3="-4.2196745"
                        z3="0.21268988"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.86676131"
                        y3="1.92234539"
                        z3="0.53770774"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.55251217"
                        y3="-0.52823069"
                        z3="0.1605577"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.73703345"
                        y3="2.50622594"
                        z3="-0.25260726"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.44929705"
                        y3="1.80185372"
                        z3="1.36497054"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.11772696"
                        y3="-3.28735468"
                        z3="-0.9591627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.73587961"
                        y3="-1.78824437"
                        z3="-1.63867217"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.13690148"
                        y3="3.18004907"
                        z3="0.89129437"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.14042768"
                        y3="1.5194477"
                        z3="1.68905011"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.11253563"
                        y3="0.08120926"
                        z3="2.31129265"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.01834326"
                        y3="2.44678334"
                        z3="-1.21281917"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.20147242"
                        y3="-4.98600417"
                        z3="0.33445259"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.25903483"
                        y3="4.06405598"
                        z3="-0.13569916"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.14672847"
                        y3="-1.40636133"
                        z3="-1.2013885"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.1603827"
                        y3="0.0837791"
                        z3="1.62757798"/>
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                        id="a47"
                        x3="-6.53860073"
                        y3="-0.42347326"
                        z3="2.60931242"/>
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                        id="a48"
                        x3="-7.47339067"
                        y3="1.96602079"
                        z3="-0.89648878"/>
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                        id="a49"
                        x3="-1.45671581"
                        y3="-0.57681858"
                        z3="-3.30747916"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.43654761"
                        y3="-5.94257946"
                        z3="0.94920387"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.75349798"
                        y3="3.91710615"
                        z3="-0.3379931"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.39013698"
                        y3="-2.374879"
                        z3="-0.59742237"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.66393879"
                        y3="-0.05411781"
                        z3="1.43826897"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.52961322"
                        y3="-4.6393259"
                        z3="0.48178045"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.95753882"
                        y3="1.86097055"
                        z3="0.45159084"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.73162297"
                        y3="-0.06980559"
                        z3="1.75146256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">466.37859999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25-26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,30,29,31,21,23,22,24,19,20,25,26,12,13,14,15,17,18,27,11,16,10,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(28,29,30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:56SSO1O1O1O1OO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;s1s2;s10;s11;s1;s2;s12;s7s8s11;s13;s14;s15;s15;s17;s18;s17;s18;s19;s20;s9s25s26;s21;s22;s23;s24;s28s30;s29s31;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s7;s28;s29;s30;s31;s32;s33;s9;/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">000239920</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H23NO7S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.06892"
                        y3="-1.45156"
                        z3="0.73884"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.63138"
                        y3="1.35768"
                        z3="-0.71935"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.08619"
                        y3="-1.10771"
                        z3="1.83172"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.44785"
                        y3="-2.18493"
                        z3="1.22019"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.62968"
                        y3="0.33294"
                        z3="-1.50855"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.17474"
                        y3="2.48489"
                        z3="-1.58141"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.37516"
                        y3="-0.58342"
                        z3="-2.31559"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.07324"
                        y3="0.99686"
                        z3="-2.46554"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-8.53633"
                        y3="0.51384"
                        z3="0.97682"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.72465"
                        y3="0.39518"
                        z3="0.29129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11176"
                        y3="0.41704"
                        z3="-0.24115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.90421"
                        y3="1.61506"
                        z3="0.3760"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.73155"
                        y3="-2.5923"
                        z3="-0.8919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.58544"
                        y3="2.1761"
                        z3="0.92796"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.38884"
                        y3="1.31606"
                        z3="0.53421"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.26273"
                        y3="0.3623"
                        z3="-1.76961"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0300"
                        y3="-3.14095"
                        z3="-0.49565"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0487"
                        y3="2.0889"
                        z3="0.7749"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.83888"
                        y3="0.49743"
                        z3="1.60197"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.35309"
                        y3="1.83633"
                        z3="-0.36806"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.11841"
                        y3="-4.42079"
                        z3="0.12858"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.78691"
                        y3="3.1663"
                        z3="0.20808"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.22371"
                        y3="-2.39975"
                        z3="-0.74442"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.73547"
                        y3="0.9189"
                        z3="1.20914"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.20941"
                        y3="0.20972"
                        z3="1.77476"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.72597"
                        y3="1.56459"
                        z3="-0.20593"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.15292"
                        y3="0.74976"
                        z3="0.8672"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.37258"
                        y3="-4.9572"
                        z3="0.47572"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.18871"
                        y3="3.08367"
                        z3="0.09303"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.47544"
                        y3="-2.94261"
                        z3="-0.39464"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.1382"
                        y3="0.84279"
                        z3="1.09266"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.55367"
                        y3="-4.21968"
                        z3="0.21269"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.86676"
                        y3="1.92235"
                        z3="0.53771"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.55251"
                        y3="-0.52823"
                        z3="0.16056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.73703"
                        y3="2.50623"
                        z3="-0.25261"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4493"
                        y3="1.80185"
                        z3="1.36497"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.11773"
                        y3="-3.28736"
                        z3="-0.95916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.73588"
                        y3="-1.78824"
                        z3="-1.63867"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.1369"
                        y3="3.18005"
                        z3="0.89129"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.14043"
                        y3="1.51945"
                        z3="1.68905"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.11254"
                        y3="0.08121"
                        z3="2.31129"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.01834"
                        y3="2.44678"
                        z3="-1.21282"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.20147"
                        y3="-4.9860"
                        z3="0.33445"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.25903"
                        y3="4.06406"
                        z3="-0.1357"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.14673"
                        y3="-1.40636"
                        z3="-1.20139"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.16038"
                        y3="0.08378"
                        z3="1.62758"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.5386"
                        y3="-0.42347"
                        z3="2.60931"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.47339"
                        y3="1.96602"
                        z3="-0.89649"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.45672"
                        y3="-0.57682"
                        z3="-3.30748"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.43655"
                        y3="-5.94258"
                        z3="0.9492"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.7535"
                        y3="3.91711"
                        z3="-0.33799"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.39014"
                        y3="-2.37488"
                        z3="-0.59742"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.66394"
                        y3="-0.05412"
                        z3="1.43827"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.52961"
                        y3="-4.63933"
                        z3="0.48178"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.95754"
                        y3="1.86097"
                        z3="0.45159"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.73162"
                        y3="-0.06981"
                        z3="1.75146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
               </bondArray>
               <formula concise="C23H23NO7S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">466.37859999999966</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/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25-26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,30,29,31,21,23,22,24,19,20,25,26,12,13,14,15,17,18,27,11,16,10,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(28,29,30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:56SSO1O1O1O1OO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;s1s2;s10;s11;s1;s2;s12;s7s8s11;s13;s14;s15;s15;s17;s18;s17;s18;s19;s20;s9s25s26;s21;s22;s23;s24;s28s30;s29s31;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s7;s28;s29;s30;s31;s32;s33;s9;/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-11041.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=000239920-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">000239920</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">32 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="56">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="56">0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000457 0.000083 0.091784 0.023137</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.565058e-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">3830.7413948194</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">908</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">128</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H23NO7S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.323737"
                                 y3="1.416514"
                                 z3="-0.621231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.578221"
                                 y3="-1.544745"
                                 z3="0.672898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.3953"
                                 y3="0.952339"
                                 z3="-1.754019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.924204"
                                 y3="2.387226"
                                 z3="-1.035155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.738063"
                                 y3="-0.7387"
                                 z3="1.494237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.389193"
                                 y3="-2.573604"
                                 z3="1.490896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.069718"
                                 y3="0.602502"
                                 z3="2.409472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.998821"
                                 y3="-0.690357"
                                 z3="2.51093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-8.352113"
                                 y3="0.852717"
                                 z3="-0.789018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.616313"
                                 y3="-0.322752"
                                 z3="-0.257926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.982424"
                                 y3="-0.150836"
                                 z3="0.300863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.965103"
                                 y3="-1.170188"
                                 z3="-0.361998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.316933"
                                 y3="2.322284"
                                 z3="1.050437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.368258"
                                 y3="-2.413756"
                                 z3="-1.034242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.383713"
                                 y3="-0.628364"
                                 z3="-0.473941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.104679"
                                 y3="-0.156851"
                                 z3="1.83285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.682219"
                                 y3="2.676249"
                                 z3="0.657092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.828084"
                                 y3="-2.571271"
                                 z3="-0.906741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.708109"
                                 y3="0.309475"
                                 z3="-1.487846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.408695"
                                 y3="-1.035925"
                                 z3="0.419293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.968825"
                                 y3="3.957703"
                                 z3="0.099215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.389213"
                                 y3="-3.782818"
                                 z3="-0.412443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.743402"
                                 y3="1.740383"
                                 z3="0.842179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.689648"
                                 y3="-1.504643"
                                 z3="-1.292914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.016127"
                                 y3="0.822652"
                                 z3="-1.617266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.72148"
                                 y3="-0.538699"
                                 z3="0.299719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.023777"
                                 y3="0.391991"
                                 z3="-0.720216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.289002"
                                 y3="4.304006"
                                 z3="-0.244836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.787202"
                                 y3="-3.932867"
                                 z3="-0.321873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.062179"
                                 y3="2.093592"
                                 z3="0.495876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.087524"
                                 y3="-1.661345"
                                 z3="-1.201275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.338496"
                                 y3="3.373009"
                                 z3="-0.045063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.638639"
                                 y3="-2.872815"
                                 z3="-0.71875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.269419"
                                 y3="0.873624"
                                 z3="-0.041596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.936678"
                                 y3="-2.109895"
                                 z3="0.215421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.557924"
                                 y3="-1.372851"
                                 z3="-1.368499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.591891"
                                 y3="3.139945"
                                 z3="1.171423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.200109"
                                 y3="1.488069"
                                 z3="1.753736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.76395"
                                 y3="-3.333111"
                                 z3="-1.041165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.026251"
                                 y3="-1.65324"
                                 z3="-1.750571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.93244"
                                 y3="0.642076"
                                 z3="-2.189036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.167055"
                                 y3="-1.737812"
                                 z3="1.22383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.152848"
                                 y3="4.673317"
                                 z3="-0.057935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.727352"
                                 y3="-4.601696"
                                 z3="-0.105549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.512366"
                                 y3="0.748614"
                                 z3="1.247856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.252108"
                                 y3="-0.566231"
                                 z3="-1.655109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.248487"
                                 y3="1.545499"
                                 z3="-2.410535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.51578"
                                 y3="-0.852297"
                                 z3="0.983385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.139654"
                                 y3="0.554454"
                                 z3="3.401102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.50571"
                                 y3="5.290892"
                                 z3="-0.667162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.215001"
                                 y3="-4.868662"
                                 z3="0.053181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.875506"
                                 y3="1.376026"
                                 z3="0.649853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.747117"
                                 y3="-0.842863"
                                 z3="-1.510004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.366179"
                                 y3="3.644644"
                                 z3="-0.311637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.725944"
                                 y3="-2.992266"
                                 z3="-0.65183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.459648"
                                 y3="1.501931"
                                 z3="-1.527812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a56" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                        </bondArray>
                        <formula concise="C23H23NO7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">466.37859999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25-26H,15-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,30,29,31,21,23,22,24,19,20,25,26,12,13,14,15,17,18,27,11,16,10,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(28,29,30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:56SSO1O1O1O1OO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;s1s2;s10;s11;s1;s2;s12;s7s8s11;s13;s14;s15;s15;s17;s18;s17;s18;s19;s20;s9s25s26;s21;s22;s23;s24;s28s30;s29s31;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s7;s28;s29;s30;s31;s32;s33;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1885203 0.0651719 0.0550575</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= 31878 NPrTT= 161221 LenC2= 24505 LenP2D= 70727.</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= 392 RedAO= T EigKep= 7.22D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 350 351 351 352 352 MxSgAt= 56 MxSgA2= 56.</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">-2264.07042150907</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2262.43288427071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.637537238358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2262.67321283959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240328568877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2262.92608737083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252874531244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.18208791633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.256000545498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.07964708001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102440836327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.22156660132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141919521310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.37667644579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155109844472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38049372816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003817282375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38351901849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003025290324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38432213752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000803119029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446070989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138572372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38448193756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021227672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38445127592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030661637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38445226141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000985483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38442023963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032021771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446267376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042434126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446672411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004050348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446681828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446682839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446683004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446683019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446683043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2265.38446683029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000143</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">-2265.38446683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.256175756934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.298415656142e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.631854942833e+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=      485002 IEndB=      485002 NGot=   939524096 MDV=   939209791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939209791 LenY=   939055686</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523140 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.28D+03 2.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 1.03D+03 8.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.86D+00 2.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.81D-03 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">140 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 3.34D-07 3.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 2.86D-11 3.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 6.39D-15 7.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 838 with 171 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 396.20 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">603.647 10.208 359.548 -11.990 -30.437 225.411</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1214.391 55.254 791.860 -30.720 -123.624 535.892</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">PT15313.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 04:39:53 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-88.28980 -88.27815 -18.82256 -18.78874 -18.77905 -18.77846 -18.77750 -18.77590 -18.77383 -14.06108 -10.04952 -9.96967 -9.96426 -9.96365 -9.96080 -9.94291 -9.94159 -9.93312 -9.93234 -9.93024 -9.92994 -9.92853 -9.92668 -9.92656 -9.92573 -9.92450 -9.92339 -9.90764 -9.90728 -9.90577 -9.90404 -9.89892 -9.89728 -7.88125 -7.86992 -5.90153 -5.90002 -5.89729 -5.89044 -5.88798 -5.88617 -1.02798 -0.97678 -0.96738 -0.96567 -0.94976 -0.88762 -0.88436 -0.83238 -0.80332 -0.80198 -0.77374 -0.73784 -0.73459 -0.71206 -0.69733 -0.69497 -0.67491 -0.67392 -0.66172 -0.64867 -0.61631 -0.61028 -0.59223 -0.56865 -0.56693 -0.55910 -0.54940 -0.54539 -0.53909 -0.52283 -0.48864 -0.48548 -0.48218 -0.48148 -0.46976 -0.44613 -0.44233 -0.43953 -0.43673 -0.43408 -0.42748 -0.42261 -0.41656 -0.41441 -0.41202 -0.40400 -0.40175 -0.39575 -0.39392 -0.39340 -0.38811 -0.38672 -0.38446 -0.37794 -0.37745 -0.37222 -0.36289 -0.35675 -0.34739 -0.34583 -0.34329 -0.33610 -0.33004 -0.32888 -0.32477 -0.31889 -0.31706 -0.30921 -0.29379 -0.28901 -0.28848 -0.27980 -0.27186 -0.26941 -0.26067 -0.25836 -0.25376 -0.25260 -0.25024 -0.24713 -0.24527 -0.24396 -0.23565 -0.23017 -0.22513 -0.22145 -0.18958</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.14258 -0.12403 -0.08686 -0.07513 -0.06267 -0.05984 -0.05525 -0.04833 -0.04464 -0.03449 -0.02437 -0.01806 -0.00979 -0.00170 0.02199 0.03320 0.03599 0.07248 0.07776 0.08216 0.08852 0.08989 0.09842 0.10222 0.10828 0.10896 0.11351 0.11493 0.11669 0.12032 0.12466 0.12889 0.13587 0.13930 0.14661 0.15045 0.15213 0.15487 0.15888 0.16100 0.16595 0.16825 0.16958 0.17779 0.17999 0.19207 0.19569 0.20464 0.21042 0.21103 0.21373 0.21865 0.22189 0.22694 0.23813 0.23876 0.24432 0.24957 0.25394 0.25686 0.26766 0.27183 0.27820 0.28533 0.28712 0.28902 0.29635 0.30242 0.30937 0.30991 0.31444 0.32223 0.32854 0.33174 0.33368 0.33501 0.33802 0.34316 0.34390 0.34556 0.34695 0.34824 0.35566 0.35810 0.35996 0.36479 0.36685 0.36826 0.37227 0.37346 0.37533 0.37778 0.38073 0.38418 0.39199 0.39619 0.39747 0.40046 0.40271 0.41251 0.41892 0.42327 0.42592 0.42620 0.42916 0.44266 0.44842 0.45144 0.45277 0.46163 0.46889 0.47185 0.47833 0.48159 0.48374 0.48932 0.50005 0.50917 0.51617 0.52262 0.52598 0.53349 0.55575 0.56263 0.57383 0.57761 0.58163 0.58649 0.59112 0.59888 0.60618 0.61415 0.62393 0.62753 0.63705 0.64009 0.65211 0.65486 0.65807 0.66017 0.66754 0.67377 0.67612 0.68203 0.68356 0.69066 0.70306 0.70487 0.71751 0.72459 0.72606 0.73412 0.74124 0.74770 0.76217 0.77240 0.78460 0.79051 0.80387 0.81147 0.82189 0.83551 0.84159 0.84849 0.85644 0.86687 0.87867 0.88796 0.89227 0.89861 0.90872 0.91141 0.92056 0.92269 0.92451 0.93673 0.94462 0.94932 0.95576 0.96128 0.97606 0.98463 1.00470 1.01068 1.01427 1.02365 1.02901 1.04898 1.05567 1.06334 1.06858 1.07067 1.09437 1.09964 1.12092 1.12592 1.14689 1.16470 1.17055 1.18338 1.19627 1.21035 1.23469 1.24575 1.25547 1.26835 1.28360 1.29826 1.32877 1.34848 1.35359 1.37675 1.42218 1.43504 1.45225 1.47764 1.52048 1.53709 1.55284 1.61556 1.64474 1.71897 1.74725 5.05661 5.10066 5.11203 5.15528 5.15999 5.20529 7.21710 7.36156 22.27937 22.28228 22.30440 22.39393 22.49875 22.50877 22.52363 22.53360 22.53733 22.57919 22.58545 22.59354 22.60079 22.64270 22.64626 22.65158 22.66130 22.66380 22.68537 22.70589 22.75524 22.76084 22.78552 31.44774 41.39500 41.41736 41.42997 41.44589 41.46097 41.52189 41.54195 191.42905 191.58177</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">S S O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C 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="56">0.968905 0.966081 -0.552807 -0.547527 -0.557076 -0.520050 -0.440449 -0.196598 -0.434330 -0.501670 -0.181325 -0.580056 -0.762808 -0.767209 0.474199 0.217540 0.540393 0.531388 -0.367100 -0.361283 -0.366944 -0.372103 -0.357106 -0.359904 -0.390530 -0.354001 0.281325 -0.214516 -0.215274 -0.211337 -0.209821 -0.228025 -0.231387 0.346341 0.266811 0.228300 0.287276 0.334484 0.287489 0.337384 0.243142 0.257657 0.246226 0.244121 0.304479 0.301190 0.218129 0.249959 0.389915 0.235737 0.235078 0.232945 0.231614 0.235884 0.235053 0.352195</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.968905 0.966081 -0.552807 -0.547527 -0.557076 -0.520050 -0.050533 -0.196598 -0.082135 -0.501670 0.165015 -0.084946 -0.141047 -0.142337 0.474199 0.217540 0.540393 0.531388 -0.123957 -0.103627 -0.120717 -0.127983 -0.052627 -0.058715 -0.172401 -0.104042 0.281325 0.021221 0.019804 0.021608 0.021793 0.007859 0.003666</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">2.42067878e+00 6.55085015e-01 -3.90749440e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.03647196e+02 1.02080829e+01 3.59547857e+02 -1.19898024e+01 -3.04367453e+01 2.25410602e+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">-9.7674 -5.7541 -0.0014 0.0010 0.0014 1.5155 9.0140 15.4897 21.4357</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">-5.0887 15.4226 21.3244 22.1658 32.5257 33.8651 46.2074 51.2217 57.8466 60.0762 68.3053 75.8255 78.0198 84.9810 92.2613 104.3397 115.9883 128.3621 147.7324 157.1690 161.7999 165.6294 180.6205 191.6059 192.6429 213.4551 253.2607 300.9925 310.3937 322.8847 327.9676 336.5496 340.1840 349.7322 350.1603 355.3990 360.4808 392.5949 402.1191 403.4515 405.7179 408.6077 429.5281 452.9392 475.1819 489.5000 502.3269 511.5977 520.5216 527.8671 562.0178 571.5521 582.2494 610.5928 613.3258 614.2614 635.3513 692.2314 694.2572 700.7835 717.0156 758.4468 775.8892 777.5080 792.5680 803.0401 805.7220 808.6347 819.5152 820.0106 826.6405 845.1979 855.5306 863.6096 882.1210 885.6647 925.4546 930.4670 933.1149 938.2999 946.8097 951.9727 958.0803 987.2607 988.0397 991.7453 992.3156 994.8750 1004.4402 1007.8144 1008.3107 1014.8145 1024.2848 1026.1271 1060.6896 1073.1598 1074.4894 1104.6154 1107.8764 1116.4692 1143.8107 1166.8742 1175.8314 1176.3134 1181.2348 1181.7807 1193.4135 1195.9453 1207.5823 1211.4735 1245.6682 1246.2006 1249.5808 1254.7474 1273.6928 1299.8193 1309.1976 1325.0403 1333.2805 1337.7983 1390.0926 1391.5715 1392.8349 1427.3635 1435.1235 1442.5332 1443.8424 1446.6161 1465.4283 1482.6308 1484.9886 1503.1218 1578.5765 1584.3017 1596.7866 1606.7530 1609.3888 1623.4226 1676.6010 2886.0687 3019.8245 3062.5917 3072.8357 3087.2742 3108.9474 3125.8435 3128.1340 3128.4503 3132.2209 3133.6639 3137.9143 3141.9558 3150.3649 3152.0709 3154.1989 3162.1673 3167.2725 3168.2324 3173.4614 3180.1070 3521.9123 3580.7405</array>
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                        id="a33"
                        x3="5.866761"
                        y3="1.922345"
                        z3="0.537708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.552512"
                        y3="-0.528231"
                        z3="0.160558"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.737033"
                        y3="2.506226"
                        z3="-0.252607"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.449297"
                        y3="1.801854"
                        z3="1.364971"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.117727"
                        y3="-3.287355"
                        z3="-0.959163"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.73588"
                        y3="-1.788244"
                        z3="-1.638672"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.136901"
                        y3="3.180049"
                        z3="0.891294"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.140428"
                        y3="1.519448"
                        z3="1.68905"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.112536"
                        y3="0.081209"
                        z3="2.311293"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.018343"
                        y3="2.446783"
                        z3="-1.212819"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.201472"
                        y3="-4.986004"
                        z3="0.334453"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.259035"
                        y3="4.064056"
                        z3="-0.135699"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.146728"
                        y3="-1.406361"
                        z3="-1.201389"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.160383"
                        y3="0.083779"
                        z3="1.627578"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.538601"
                        y3="-0.423473"
                        z3="2.609312"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.473391"
                        y3="1.966021"
                        z3="-0.896489"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.456716"
                        y3="-0.576819"
                        z3="-3.307479"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.436548"
                        y3="-5.942579"
                        z3="0.949204"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.753498"
                        y3="3.917106"
                        z3="-0.337993"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.390137"
                        y3="-2.374879"
                        z3="-0.597422"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.663939"
                        y3="-0.054118"
                        z3="1.438269"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.529613"
                        y3="-4.639326"
                        z3="0.48178"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.957539"
                        y3="1.860971"
                        z3="0.451591"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.731623"
                        y3="-0.069806"
                        z3="1.751463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">466.37859999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25-26H,15-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,28,30,29,31,21,23,22,24,19,20,25,26,12,13,14,15,17,18,27,11,16,10,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(28,29,30,31)(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,27.1,28.1,29.1,30.1,31.1/rA:56SSO1O1O1O1OO1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;s1s2;s10;s11;s1;s2;s12;s7s8s11;s13;s14;s15;s15;s17;s18;s17;s18;s19;s20;s9s25s26;s21;s22;s23;s24;s28s30;s29s31;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s26;s7;s28;s29;s30;s31;s32;s33;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
