<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025308</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="-3.8349"
                        y3="-1.4488"
                        z3="1.7562"/>
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                        x3="4.0211"
                        y3="-1.1455"
                        z3="-1.4381"/>
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                        id="a3"
                        x3="-3.6908"
                        y3="-0.8805"
                        z3="3.0898"/>
                  <atom elementType="O"
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                        x3="-4.0557"
                        y3="-2.8817"
                        z3="1.6195"/>
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                        x3="-1.9563"
                        y3="-4.0824"
                        z3="-0.6457"/>
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                        x3="-3.8983"
                        y3="-2.9740"
                        z3="-1.0535"/>
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                        x3="-3.9583"
                        y3="0.9384"
                        z3="-2.7461"/>
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                        x3="-5.3559"
                        y3="-0.6046"
                        z3="-1.8337"/>
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                        x3="5.0858"
                        y3="0.6165"
                        z3="-0.2616"/>
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                        x3="4.8121"
                        y3="1.9320"
                        z3="0.0454"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.0818"
                        y3="-0.5892"
                        z3="0.9369"/>
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                        id="a12"
                        x3="1.8426"
                        y3="0.6717"
                        z3="-0.5296"/>
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                        x3="1.0305"
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                        z3="-1.2908"/>
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                        x3="3.0517"
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                        z3="-1.2251"/>
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                        y3="2.2170"
                        z3="-0.4898"/>
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                        x3="4.0818"
                        y3="0.0017"
                        z3="-1.0287"/>
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                        id="a17"
                        x3="-2.4062"
                        y3="-1.0172"
                        z3="0.8410"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9891"
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                        z3="-0.2539"/>
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                        x3="6.2579"
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                        x3="-0.1207"
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                        x3="-1.6808"
                        y3="0.1101"
                        z3="1.2265"/>
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                        x3="3.0178"
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                        z3="-0.3988"/>
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                        x3="-0.8462"
                        y3="-1.4042"
                        z3="-0.9629"/>
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                        x3="6.5384"
                        y3="-1.2966"
                        z3="-0.0924"/>
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                        x3="7.1576"
                        y3="0.7915"
                        z3="0.9534"/>
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                        x3="-4.7328"
                        y3="1.3300"
                        z3="-0.5715"/>
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                        y3="-2.9580"
                        z3="-0.6859"/>
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                        y3="-1.8785"
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                        z3="1.4165"/>
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                        z3="-0.7617"/>
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                        y3="-1.1255"
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                        x3="-4.5549"
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                        z3="0.3354"/>
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                        id="a37"
                        x3="-4.7337"
                        y3="0.4564"
                        z3="-1.7378"/>
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                        id="a38"
                        x3="2.9209"
                        y3="1.3217"
                        z3="-2.2831"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.9818"
                        y3="0.7201"
                        z3="2.0731"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.5566"
                        y3="-1.0957"
                        z3="0.1790"/>
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                        id="a41"
                        x3="3.6686"
                        y3="4.2587"
                        z3="0.1258"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.8190"
                        y3="3.9300"
                        z3="-1.4058"/>
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                        id="a43"
                        x3="2.0733"
                        y3="3.4666"
                        z3="0.1442"/>
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                        id="a44"
                        x3="-0.5169"
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                        z3="-1.8201"/>
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                        x3="-0.0136"
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                        y3="-1.9448"
                        z3="-0.6698"/>
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                        id="a47"
                        x3="6.9764"
                        y3="1.8338"
                        z3="1.2013"/>
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                        id="a48"
                        x3="-5.0502"
                        y3="1.3105"
                        z3="2.8222"/>
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                        id="a49"
                        x3="-4.4381"
                        y3="3.1313"
                        z3="-1.7523"/>
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                        id="a50"
                        x3="7.9382"
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                        z3="0.1445"/>
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                        x3="9.0387"
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                        z3="2.0039"/>
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                        id="a52"
                        x3="-4.7265"
                        y3="3.7244"
                        z3="2.4764"/>
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                        id="a53"
                        x3="9.5368"
                        y3="-1.5785"
                        z3="1.4856"/>
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                        id="a54"
                        x3="-4.4238"
                        y3="4.6303"
                        z3="0.1873"/>
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                        id="a55"
                        x3="-2.4561"
                        y3="-4.8741"
                        z3="-0.9384"/>
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                        id="a56"
                        x3="-3.9631"
                        y3="0.3439"
                        z3="-3.5264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
               </bondArray>
               <formula concise="C 24 H 19 N 5 O 7 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.35109999999963</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/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28,31,33H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,35,31,32,36,34,26,27,33,29,25,21,23,15,20,19,28,18,24,17,14,16,37,30,13,12,10,11,9,2,7,8,5,6,3,4,1/E:(3,4)(7,8)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2,26.2,27.2,30.1,32.1,34.1,35.1,36.1/rA:56SO1O1O1OO1OO1NN2NN2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;;s12;s12;s10s14;s2s9s14;s1;s17;s9;s13;s17;s15;s18s20;s11;s20s21;s19;s19;s24;s24;s5s6s18;s26;s27;s28;s29;s31s32;s33s34;s7s8s28;s14;s21;s11;s22;s22;s22;s23;s25;s26;s27;s29;s33;s31;s32;s34;s35;s36;s5;s7;/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-2494.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=000025308.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000025308</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            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 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 1 2 5 5 6 7 7 8 9 9 9 10 11 11 12 12 13 14 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 24 25 26 26 27 27 28 28 29 29 31 31 32 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 11 17 16 30 55 30 37 56 37 10 16 19 15 24 40 13 14 20 15 16 38 22 18 21 23 30 26 27 23 25 25 39 41 42 43 44 28 29 45 31 46 32 47 33 37 34 48 35 50 35 51 36 49 36 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4568 1.4562 1.7219 1.7507 1.2196 1.3602 0.9809 1.2338 1.3602 0.981 1.2337 1.3783 1.4051 1.3857 1.2953 1.4381 1.0278 1.2531 1.4521 1.4049 1.491 1.5008 1.0941 1.4897 1.395 1.3949 1.3949 1.457 1.395 1.3948 1.3949 1.3949 1.3948 1.086 1.093 1.093 1.093 1.0879 1.395 1.3949 1.0871 1.3948 1.0808 1.3949 1.0866 1.3949 1.4572 1.3949 1.0861 1.3948 1.0863 1.3949 1.0861 1.3949 1.0868 1.3949 1.0861 1.086 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">3 3 3 4 4 11 30 37 10 10 16 9 1 1 24 13 12 12 12 12 15 15 16 10 10 14 2 2 9 1 1 18 17 17 23 9 9 26 13 13 23 17 17 25 15 15 15 41 41 42 18 18 20 11 11 28 20 20 21 19 19 31 19 19 32 24 24 33 24 24 34 5 5 6 26 26 35 27 27 35 28 28 36 29 29 36 31 31 32 33 33 34 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 5 7 9 9 9 10 11 11 11 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">4 11 17 11 17 17 55 56 16 19 19 15 24 40 40 14 20 15 16 38 16 38 38 14 22 22 9 14 14 18 21 21 23 30 30 26 27 27 23 25 25 25 39 39 41 42 43 42 43 43 20 44 44 28 29 29 21 45 45 31 46 46 32 47 47 33 37 37 34 48 48 6 18 18 35 50 50 35 51 51 36 49 49 36 52 52 32 53 53 34 54 54 8 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">118.9984 108.2076 107.5572 109.6792 108.4958 102.6586 111.8428 111.8447 113.4101 119.476 127.1103 107.0644 118.1671 116.0637 115.3053 112.1094 110.1471 108.6962 108.0548 115.2255 101.5222 110.7251 111.6929 113.5945 123.896 122.508 129.0791 126.5024 104.4086 121.3662 118.6305 120.0034 119.9939 121.5691 118.4369 119.9907 120.0134 119.9959 120.018 119.978 120.004 120.0015 121.6853 118.3132 110.3704 109.3598 109.5731 109.2182 109.1412 109.158 119.9968 120.4137 119.589 120.9937 119.0127 119.9936 120.0004 122.3392 117.6479 120.0016 124.4561 115.5423 120.0 122.2537 117.7462 119.9955 121.3098 118.6947 120.0112 121.2692 118.7051 122.3056 112.3784 125.316 120.0 120.0836 119.9164 119.9974 120.032 119.9707 120.0047 121.8271 118.1632 119.9929 120.0166 119.9897 120.0051 120.0022 119.9927 120.0021 120.0233 119.9741 122.3178 112.3648 125.3173</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">3 3 4 4 17 17 3 3 4 4 11 11 55 55 56 56 16 19 10 10 19 19 10 10 16 16 9 9 1 1 40 40 14 13 13 13 12 12 12 12 16 16 38 38 12 12 15 15 38 38 10 10 10 14 14 14 1 1 21 21 1 1 18 18 17 17 30 30 17 17 23 23 9 9 27 27 9 9 26 26 13 13 25 25 13 13 23 23 17 17 39 39 11 11 29 29 11 11 28 28 19 19 46 46 19 19 47 47 24 24 37 37 24 24 33 33 24 24 48 48 26 26 50 50 27 27 51 51 28 28 49 49 29 29 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 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 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">11 11 11 11 11 11 17 17 17 17 17 17 30 30 37 37 10 10 16 16 16 16 19 19 19 19 15 15 24 24 24 24 13 14 14 14 20 20 15 15 15 15 15 15 16 16 16 16 16 16 22 22 22 22 22 22 18 18 18 18 21 21 21 21 23 23 23 23 30 30 30 30 26 26 26 26 27 27 27 27 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">24 40 24 40 24 40 18 21 18 21 18 21 6 18 8 28 15 15 2 14 2 14 26 27 26 27 14 22 28 29 28 29 20 15 16 38 23 25 10 22 10 22 10 22 2 9 2 9 2 9 41 42 43 41 42 43 23 30 23 30 25 39 25 39 20 44 20 44 5 6 5 6 31 46 31 46 32 47 32 47 18 44 18 44 21 45 21 45 20 45 20 45 33 37 33 37 34 48 34 48 35 50 35 50 35 51 35 51 36 49 36 49 7 8 7 8 36 52 36 52 32 53 32 53 31 53 31 53 34 54 34 54 33 54 33 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">61.3419 -155.3703 -167.3862 -24.0985 -52.1954 91.0924 155.9906 -24.0383 26.0491 -153.9798 -89.9957 89.9754 -0.0302 -179.97 -0.1721 179.8963 -0.146 -179.5101 -178.8201 0.0832 0.4857 179.3889 179.2646 -0.7651 -0.0036 179.9667 0.1477 -179.4104 112.6004 -67.3328 -30.958 149.1088 179.9427 155.4553 -95.1479 30.5371 -149.996 29.9998 113.6641 -66.7709 -0.0959 179.4691 -118.8118 60.7533 64.7063 -114.2346 178.9448 0.0039 -63.0348 118.0243 3.3177 123.4922 -116.897 -176.2021 -56.0276 63.5832 179.9954 -0.0489 0.0248 179.9805 -179.9992 -0.0898 -0.0277 179.8817 -0.0108 -179.7672 -179.9679 0.2758 -120.0195 60.0429 59.9369 -120.0007 179.976 0.0149 0.0057 -179.9554 -179.9751 -0.0052 -0.0049 179.9651 179.9955 -0.2461 -0.0002 179.7581 -179.9985 1.3155 -0.0027 -178.6887 0.0166 178.7634 -179.8957 -1.149 -179.9449 0.1168 -0.0123 -179.9506 179.9509 -1.4493 0.017 178.6168 -0.0035 -179.9948 179.961 -0.0303 0.0018 179.9938 -179.9696 0.0225 0.0086 -179.1576 179.9485 0.7823 -150.1246 29.9463 29.9363 -149.9928 -0.018 179.6589 -178.6535 1.0234 0.0004 -179.9938 179.9917 -0.0025 0.0005 179.9947 -179.9916 0.0027 -0.0095 -179.7505 179.1869 -0.5541 0.0142 179.7553 -179.6628 0.0784</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">300</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= 34980 NPrTT= 181133 LenC2= 25090 LenP2D= 73914.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 416 RedAO= T EigKep= 3.98D-04 NBF= 416</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 35 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="162">0.00132 0.00176 0.00383 0.00694 0.00874 0.00943 0.01039 0.01172 0.01177 0.01245 0.01420 0.01550 0.01716 0.01734 0.01776 0.01964 0.01997 0.02036 0.02060 0.02079 0.02088 0.02126 0.02141 0.02152 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02161 0.02170 0.02178 0.02182 0.02204 0.02216 0.02228 0.02319 0.03833 0.05050 0.05939 0.06163 0.06475 0.06648 0.07324 0.07439 0.07705 0.08214 0.10372 0.11455 0.13679 0.14211 0.14591 0.15315 0.15832 0.15954 0.15974 0.15990 0.15995 0.15997 0.15999 0.16000 0.16001 0.16004 0.16007 0.16012 0.16016 0.16027 0.16037 0.16125 0.17222 0.20604 0.21914 0.21921 0.21998 0.22260 0.22605 0.22715 0.22988 0.23315 0.23418 0.23560 0.24139 0.24493 0.24663 0.24749 0.24976 0.24989 0.25045 0.25062 0.25212 0.25365 0.25847 0.26294 0.27046 0.28256 0.31185 0.31384 0.32570 0.33574 0.33745 0.34328 0.34463 0.34470 0.34508 0.34852 0.35072 0.35160 0.35227 0.35245 0.35258 0.35267 0.35274 0.35284 0.35312 0.35479 0.35674 0.36232 0.37086 0.37434 0.38476 0.38775 0.39832 0.42042 0.42220 0.42427 0.42543 0.42573 0.43023 0.45014 0.45322 0.46146 0.46313 0.46377 0.46460 0.46476 0.46490 0.46508 0.46554 0.46727 0.46784 0.47568 0.48337 0.50520 0.50705 0.51068 0.51259 0.51355 0.52629 0.57720 0.63157 0.65579 0.86817 0.87639 0.89183 0.90734 0.95274 1.00273</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.31492240D-08.</array>
                     <list cmlx:templateRef="iterationList">
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                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </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">0.000052 0.000006 0.003834 0.000989</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">-5.242708e-08</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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 1 2 5 5 6 7 7 8 9 9 9 10 11 11 12 12 13 14 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 24 25 26 26 27 27 28 28 29 29 31 31 32 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 11 17 16 30 55 30 37 56 37 10 16 19 15 24 40 13 14 20 15 16 38 22 18 21 23 30 26 27 23 25 25 39 41 42 43 44 28 29 45 31 46 32 47 33 37 34 48 35 50 35 51 36 49 36 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.6303 1.6188 1.8301 1.9353 1.2537 1.3912 0.995 1.2517 1.3994 0.9944 1.2696 1.4377 1.4072 1.4318 1.3179 1.4052 1.0457 1.3003 1.4801 1.4431 1.5221 1.5635 1.1102 1.4952 1.4157 1.4053 1.4157 1.4903 1.42 1.419 1.4134 1.4206 1.4073 1.0953 1.1014 1.1063 1.1064 1.0931 1.4474 1.4268 1.0938 1.4112 1.0918 1.4095 1.0919 1.4236 1.4688 1.4046 1.0921 1.4134 1.0955 1.4144 1.0955 1.4016 1.0934 1.4186 1.0958 1.0951 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">3 3 3 4 4 11 30 37 10 10 16 9 1 1 24 13 12 12 12 12 15 15 16 10 10 14 2 2 9 1 1 18 17 17 23 9 9 26 13 13 23 17 17 25 15 15 15 41 41 42 18 18 20 11 11 28 20 20 21 19 19 31 19 19 32 24 24 33 24 24 34 5 5 6 26 26 35 27 27 35 28 28 36 29 29 36 31 31 32 33 33 34 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 5 7 9 9 9 10 11 11 11 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">4 11 17 11 17 17 55 56 16 19 19 15 24 40 40 14 20 15 16 38 16 38 38 14 22 22 9 14 14 18 21 21 23 30 30 26 27 27 23 25 25 25 39 39 41 42 43 42 43 43 20 44 44 28 29 29 21 45 45 31 46 46 32 47 47 33 37 37 34 48 48 6 18 18 35 50 50 35 51 51 36 49 49 36 52 52 32 53 53 34 54 54 8 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">117.7996 107.8856 104.0123 113.9774 110.1301 101.3363 109.3559 108.3117 112.7532 118.2688 128.9734 108.0792 125.3714 112.2348 117.7993 111.4408 114.1287 112.063 110.6287 110.8955 101.6022 112.7707 108.4642 112.8012 122.4213 124.7749 128.3938 126.8719 104.7224 123.9915 112.9541 122.6191 117.5292 122.1768 120.2023 120.5517 119.0425 120.4057 114.5768 125.0451 120.375 119.2117 118.8976 121.8718 110.4737 111.1745 110.2823 108.8835 108.9254 107.0077 120.7423 119.8944 119.3619 118.4758 123.2286 118.2767 119.5068 119.3137 121.1723 119.1376 120.1575 120.7048 119.4987 119.3241 121.1771 119.6915 120.4524 119.8549 120.4414 119.411 120.1449 122.6338 112.4915 124.848 120.9793 118.9487 120.072 120.6892 119.219 120.0918 121.2532 117.7555 120.9908 121.4808 118.6504 119.8687 119.2895 120.3534 120.3572 118.8539 120.5202 120.6259 119.8422 114.0675 126.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">3 3 4 4 17 17 3 3 4 4 11 11 55 55 56 56 16 19 10 10 19 19 10 10 16 16 9 9 1 1 40 40 14 13 13 13 12 12 12 12 16 16 38 38 12 12 15 15 38 38 10 10 10 14 14 14 1 1 21 21 1 1 18 18 17 17 30 30 17 17 23 23 9 9 27 27 9 9 26 26 13 13 25 25 13 13 23 23 17 17 39 39 11 11 29 29 11 11 28 28 19 19 46 46 19 19 47 47 24 24 37 37 24 24 33 33 24 24 48 48 26 26 50 50 27 27 51 51 28 28 49 49 29 29 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 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 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">11 11 11 11 11 11 17 17 17 17 17 17 30 30 37 37 10 10 16 16 16 16 19 19 19 19 15 15 24 24 24 24 13 14 14 14 20 20 15 15 15 15 15 15 16 16 16 16 16 16 22 22 22 22 22 22 18 18 18 18 21 21 21 21 23 23 23 23 30 30 30 30 26 26 26 26 27 27 27 27 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">24 40 24 40 24 40 18 21 18 21 18 21 6 18 8 28 15 15 2 14 2 14 26 27 26 27 14 22 28 29 28 29 20 15 16 38 23 25 10 22 10 22 10 22 2 9 2 9 2 9 41 42 43 41 42 43 23 30 23 30 25 39 25 39 20 44 20 44 5 6 5 6 31 46 31 46 32 47 32 47 18 44 18 44 21 45 21 45 20 45 20 45 33 37 33 37 34 48 34 48 35 50 35 50 35 51 35 51 36 49 36 49 7 8 7 8 36 52 36 52 32 53 32 53 31 53 31 53 34 54 34 54 33 54 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-38.5389 166.216 94.2951 -60.9501 -147.4552 57.2996 170.2445 -2.3411 43.1285 -129.4571 -77.8631 109.5514 -0.7073 -178.9107 0.5264 -179.3218 -0.1182 179.1712 -179.8508 1.3502 0.9541 -177.8449 178.4869 -1.5958 -2.3559 177.5614 -1.2656 178.182 -166.7067 14.9035 -12.694 168.9162 178.0266 137.8494 -109.5411 10.8533 177.5825 -3.0627 120.1083 -59.3241 1.9901 -177.4422 -113.9115 66.6562 60.15 -121.0267 179.2948 -1.8818 -61.6852 117.1381 0.9281 121.9326 -119.5407 -179.6919 -58.6874 59.8393 -171.3709 12.108 0.5188 -176.0023 173.3281 -5.1185 0.6261 -177.8204 -1.2808 179.1467 175.3122 -4.2603 -160.7992 21.0444 22.7705 -155.3859 179.8854 0.0034 -0.0308 -179.9128 -179.9172 0.2062 0.0002 -179.8763 -179.6965 -0.1217 0.9158 -179.5094 -179.0605 -0.0206 0.2594 179.2993 -1.0097 179.9687 177.3888 -1.6328 -178.1591 1.4452 0.3115 179.9157 178.5236 -0.8838 0.1308 -179.2766 0.0154 179.9916 179.8967 -0.1271 0.0464 -179.9451 179.9206 -0.0709 -0.555 179.6963 179.8384 0.0897 -179.4231 0.7398 0.1805 -179.6566 -0.3505 179.7855 179.0526 -0.8114 0.0303 -179.999 -179.9456 0.0251 -0.0616 179.9677 179.9299 -0.0409 0.3411 -179.6772 -179.9183 0.0634 0.1149 -179.8668 179.9773</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.8349"
                                 y3="-1.4488"
                                 z3="1.7562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.0211"
                                 y3="-1.1455"
                                 z3="-1.4381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.6908"
                                 y3="-0.8805"
                                 z3="3.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.0557"
                                 y3="-2.8817"
                                 z3="1.6195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.9563"
                                 y3="-4.0824"
                                 z3="-0.6457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.8983"
                                 y3="-2.9740"
                                 z3="-1.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.9583"
                                 y3="0.9384"
                                 z3="-2.7461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.3559"
                                 y3="-0.6046"
                                 z3="-1.8337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.0858"
                                 y3="0.6165"
                                 z3="-0.2616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.8121"
                                 y3="1.9320"
                                 z3="0.0454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.0818"
                                 y3="-0.5892"
                                 z3="0.9369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.8426"
                                 y3="0.6717"
                                 z3="-0.5296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.0305"
                                 y3="0.0961"
                                 z3="-1.2908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0517"
                                 y3="1.0754"
                                 z3="-1.2251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6675"
                                 y3="2.2170"
                                 z3="-0.4898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.0818"
                                 y3="0.0017"
                                 z3="-1.0287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.4062"
                                 y3="-1.0172"
                                 z3="0.8410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.9891"
                                 y3="-1.7743"
                                 z3="-0.2539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.2579"
                                 y3="0.0385"
                                 z3="0.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.1207"
                                 y3="-0.2770"
                                 z3="-0.5771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.6808"
                                 y3="0.1101"
                                 z3="1.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.0178"
                                 y3="3.5545"
                                 z3="-0.3988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.8462"
                                 y3="-1.4042"
                                 z3="-0.9629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.9023"
                                 y3="0.8205"
                                 z3="0.7160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.5380"
                                 y3="0.4801"
                                 z3="0.5176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.5384"
                                 y3="-1.2966"
                                 z3="-0.0924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.1576"
                                 y3="0.7915"
                                 z3="0.9534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.7328"
                                 y3="1.3300"
                                 z3="-0.5715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.8979"
                                 y3="1.6820"
                                 z3="1.8130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.7206"
                                 y3="-2.9580"
                                 z3="-0.6859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.7184"
                                 y3="-1.8785"
                                 z3="0.3707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.3377"
                                 y3="0.2095"
                                 z3="1.4165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.5592"
                                 y3="2.7009"
                                 z3="-0.7617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.7244"
                                 y3="3.0529"
                                 z3="1.6228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.6180"
                                 y3="-1.1255"
                                 z3="1.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.5549"
                                 y3="3.5623"
                                 z3="0.3354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-4.7337"
                                 y3="0.4564"
                                 z3="-1.7378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.9209"
                                 y3="1.3217"
                                 z3="-2.2831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.9818"
                                 y3="0.7201"
                                 z3="2.0731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.5566"
                                 y3="-1.0957"
                                 z3="0.1790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.6686"
                                 y3="4.2587"
                                 z3="0.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.8190"
                                 y3="3.9300"
                                 z3="-1.4058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.0733"
                                 y3="3.4666"
                                 z3="0.1442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.5169"
                                 y3="-1.9875"
                                 z3="-1.8201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.0136"
                                 y3="1.3767"
                                 z3="0.8384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.8945"
                                 y3="-1.9448"
                                 z3="-0.6698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.9764"
                                 y3="1.8338"
                                 z3="1.2013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.0502"
                                 y3="1.3105"
                                 z3="2.8222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.4381"
                                 y3="3.1313"
                                 z3="-1.7523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.9382"
                                 y3="-2.9180"
                                 z3="0.1445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.0387"
                                 y3="0.7954"
                                 z3="2.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.7265"
                                 y3="3.7244"
                                 z3="2.4764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.5368"
                                 y3="-1.5785"
                                 z3="1.4856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.4238"
                                 y3="4.6303"
                                 z3="0.1873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.4561"
                                 y3="-4.8741"
                                 z3="-0.9384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.9631"
                                 y3="0.3439"
                                 z3="-3.5264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 19 N 5 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.35109999999963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28,31,33H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,35,31,32,36,34,26,27,33,29,25,21,23,15,20,19,28,18,24,17,14,16,37,30,13,12,10,11,9,2,7,8,5,6,3,4,1/E:(3,4)(7,8)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2,26.2,27.2,30.1,32.1,34.1,35.1,36.1/rA:56SO1O1O1OO1OO1NN2NN2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;;s12;s12;s10s14;s2s9s14;s1;s17;s9;s13;s17;s15;s18s20;s11;s20s21;s19;s19;s24;s24;s5s6s18;s26;s27;s28;s29;s31s32;s33s34;s7s8s28;s14;s21;s11;s22;s22;s22;s23;s25;s26;s27;s29;s33;s31;s32;s34;s35;s36;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1901203 0.0441446 0.0409396</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-18.77190 -18.75845 -18.75767 -14.09217 -14.07946 -14.07698 -14.06199 -14.02960 -10.04953 -10.04880 -10.03165 -9.97458 -9.97184 -9.96956 -9.96644 -9.96472 -9.96345 -9.95695 -9.94735 -9.94688 -9.94133 -9.94121 -9.92974 -9.92834 -9.92433 -9.92234 -9.92051 -9.90702 -9.90589 -9.90535 -9.90231 -9.90205 -7.94138 -5.96109 -5.95863 -5.95696 -1.09573 -1.04880 -1.04365 -1.03366 -1.01441 -0.98659 -0.97109 -0.96179 -0.95492 -0.88027 -0.84910 -0.83958 -0.80880 -0.79535 -0.77855 -0.74715 -0.74380 -0.73066 -0.71063 -0.70685 -0.69229 -0.68296 -0.66427 -0.64178 -0.63446 -0.61890 -0.59969 -0.59367 -0.58169 -0.57734 -0.56704 -0.54966 -0.53990 -0.53427 -0.52529 -0.51782 -0.50838 -0.50021 -0.48062 -0.47631 -0.47043 -0.46191 -0.45281 -0.44681 -0.44521 -0.43699 -0.43496 -0.42784 -0.42614 -0.42115 -0.41686 -0.41511 -0.41350 -0.40932 -0.40631 -0.40518 -0.40321 -0.40087 -0.39369 -0.39013 -0.38860 -0.37814 -0.37430 -0.36481 -0.36385 -0.35704 -0.35698 -0.35581 -0.34644 -0.34100 -0.33938 -0.33802 -0.33270 -0.32399 -0.31218 -0.30177 -0.29656 -0.28966 -0.28533 -0.28040 -0.27968 -0.27689 -0.26999 -0.26761 -0.26296 -0.25851 -0.25440 -0.24622 -0.23912 -0.23574 -0.23343 -0.22071 -0.21602 -0.20335</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="281">-0.13807 -0.09763 -0.09372 -0.08906 -0.07045 -0.06233 -0.05331 -0.04012 -0.03815 -0.01571 -0.00193 0.00326 0.03027 0.03573 0.04040 0.04879 0.05935 0.06573 0.08042 0.08612 0.08834 0.09255 0.09405 0.10130 0.10351 0.11192 0.11510 0.11646 0.12125 0.12599 0.12685 0.13496 0.13544 0.13618 0.14542 0.15232 0.15591 0.16048 0.16263 0.16435 0.16697 0.16915 0.17224 0.18353 0.18735 0.18914 0.19310 0.19899 0.19965 0.20394 0.20487 0.21609 0.22489 0.22727 0.23144 0.23543 0.23714 0.24446 0.24651 0.25390 0.25744 0.26169 0.26473 0.26747 0.26932 0.27579 0.27934 0.28089 0.28423 0.28883 0.29275 0.29534 0.29873 0.30081 0.31269 0.31789 0.31996 0.32459 0.32897 0.33314 0.33682 0.33793 0.34000 0.34219 0.34293 0.35081 0.35426 0.36174 0.36338 0.36377 0.36730 0.37266 0.37363 0.37609 0.38029 0.38753 0.38943 0.39078 0.39496 0.39873 0.40152 0.40396 0.40437 0.40619 0.41503 0.41811 0.41877 0.42347 0.42639 0.43563 0.43864 0.44089 0.44692 0.44981 0.45551 0.45944 0.46913 0.47218 0.47256 0.47550 0.49117 0.49548 0.50249 0.50614 0.51161 0.51732 0.52037 0.53028 0.53387 0.54731 0.55098 0.55959 0.56963 0.57069 0.57507 0.58249 0.59118 0.59587 0.60261 0.60697 0.60878 0.61295 0.61646 0.62034 0.62815 0.62943 0.63604 0.63840 0.64188 0.64361 0.64549 0.64764 0.66017 0.66305 0.66949 0.67268 0.68430 0.68871 0.70307 0.71218 0.72059 0.72450 0.73404 0.74093 0.75013 0.76946 0.77651 0.77798 0.78548 0.79821 0.80525 0.81088 0.82952 0.83254 0.83509 0.84630 0.86014 0.86553 0.87159 0.87858 0.89685 0.90173 0.90521 0.91135 0.91259 0.91506 0.93158 0.93661 0.94663 0.95005 0.95789 0.96313 0.97084 0.97281 0.98542 0.98938 0.99575 0.99973 1.02337 1.03084 1.03374 1.03865 1.04951 1.05951 1.06839 1.08607 1.09055 1.10317 1.11357 1.13380 1.13547 1.14583 1.14868 1.15349 1.17060 1.20431 1.20946 1.22269 1.26038 1.28198 1.29554 1.30439 1.31791 1.32124 1.36184 1.41462 1.42812 1.45342 1.46121 1.46592 1.49013 1.49673 1.50514 1.54414 1.59196 1.62118 1.68570 1.70423 1.72753 1.74225 5.06375 5.10105 5.20701 7.47187 22.24275 22.27007 22.28997 22.41379 22.47180 22.48098 22.49448 22.55399 22.55887 22.56229 22.56560 22.57171 22.58094 22.62010 22.64702 22.64785 22.66592 22.67176 22.67983 22.69050 22.70571 22.78317 22.78766 22.79314 31.38994 31.46841 31.51650 31.51708 31.55147 41.44409 41.45174 41.52595 41.53124 41.53461 41.54978 41.56270 191.74823</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string"
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.803661"
                                 y3="0.068008"
                                 z3="-0.635363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.898044"
                                 y3="-0.675509"
                                 z3="-1.199215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.124338"
                                 y3="-0.104863"
                                 z3="-1.280848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.848424"
                                 y3="1.221169"
                                 z3="-1.465481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.104955"
                                 y3="-0.869279"
                                 z3="-0.332865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.007925"
                                 y3="-0.586301"
                                 z3="0.426874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.737358"
                                 y3="-1.350717"
                                 z3="-0.733553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.394312"
                                 y3="-0.185335"
                                 z3="0.592076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.59513"
                                 y3="-0.585747"
                                 z3="-0.585368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.020606"
                                 y3="0.166242"
                                 z3="1.08552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.322493"
                                 y3="2.377398"
                                 z3="-2.254187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.409153"
                                 y3="-1.348718"
                                 z3="-1.223428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.795646"
                                 y3="1.218114"
                                 z3="0.774086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.289933"
                                 y3="0.17816"
                                 z3="0.572821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.607253"
                                 y3="-1.387664"
                                 z3="1.316928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.37803"
                                 y3="0.837375"
                                 z3="0.592533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.726117"
                                 y3="1.745289"
                                 z3="-0.201306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.968009"
                                 y3="1.587792"
                                 z3="2.141348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.808586"
                                 y3="-2.074927"
                                 z3="-1.474446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.80978"
                                 y3="-1.552172"
                                 z3="2.036833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="9.571583"
                                 y3="0.652033"
                                 z3="1.319106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.772681"
                                 y3="2.613545"
                                 z3="0.219925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.018224"
                                 y3="2.43955"
                                 z3="2.52128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="9.797162"
                                 y3="-0.540924"
                                 z3="2.044653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.929819"
                                 y3="2.962229"
                                 z3="1.568298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.592027"
                                 y3="1.397311"
                                 z3="-1.62199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.030737"
                                 y3="-0.678676"
                                 z3="-2.226653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.288969"
                                 y3="0.70675"
                                 z3="1.999538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.799352"
                                 y3="0.033015"
                                 z3="-0.65473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.039051"
                                 y3="3.213644"
                                 z3="-2.236402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.132918"
                                 y3="2.090621"
                                 z3="-3.305738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.358715"
                                 y3="2.721677"
                                 z3="-1.833857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.15417"
                                 y3="-1.936785"
                                 z3="-2.10883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.083049"
                                 y3="0.753104"
                                 z3="1.059447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.848237"
                                 y3="-2.172494"
                                 z3="1.312618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.19506"
                                 y3="1.755606"
                                 z3="0.03073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.269493"
                                 y3="1.210279"
                                 z3="2.891106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.454401"
                                 y3="2.997348"
                                 z3="-0.543999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.970781"
                                 y3="-2.480924"
                                 z3="2.595082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.327548"
                                 y3="1.444963"
                                 z3="1.317031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.125403"
                                 y3="2.701607"
                                 z3="3.579916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.7267"
                                 y3="-0.67941"
                                 z3="2.60687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.741641"
                                 y3="3.626357"
                                 z3="1.879472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.053342"
                                 y3="-3.518068"
                                 z3="-2.778429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.390984"
                                 y3="1.690126"
                                 z3="-3.381993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 19 N 5 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.35109999999963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28,31,33H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,35,31,32,36,34,26,27,33,29,25,21,23,15,20,19,28,18,24,17,14,16,37,30,13,12,10,11,9,2,7,8,5,6,3,4,1/E:(3,4)(7,8)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2,26.2,27.2,30.1,32.1,34.1,35.1,36.1/rA:56SO1O1O1OO1OO1NN2NN2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;;s12;s12;s10s14;s2s9s14;s1;s17;s9;s13;s17;s15;s18s20;s11;s20s21;s19;s19;s24;s24;s5s6s18;s26;s27;s28;s29;s31s32;s33s34;s7s8s28;s14;s21;s11;s22;s22;s22;s23;s25;s26;s27;s29;s33;s31;s32;s34;s35;s36;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2234655 0.0296087 0.0292819</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= 387 387 387 387 388 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="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= 34980 NPrTT= 181133 LenC2= 22179 LenP2D= 65406.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 416 RedAO= T EigKep= 5.20D-04 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 371 373 375 375 375 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">-2120.80748173496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2120.95896472021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151482985251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2118.95304978802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.005914932185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.18894734806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.235897560035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.49890853386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309961185803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.32777118945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.171137344416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.75459159433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.426820404887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.78547453891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030882944579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79581717561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010342636700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79773996024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001922784632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79796121183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221251586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79802143087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060219044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79802790767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006476794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808618836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058280696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808325309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002935275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808778747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004534383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808790320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808810458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808811816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808811934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808811951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.79808811947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-2121.79808812</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.116619757552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.322690148217e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.861170649080e+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">Keep J ints in memory in canonical form, NReq=3798409518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      543654 IEndB=      543654 NGot=  4160749568 MDV=   398595699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398595699 LenY=   398422202</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  86736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.27365742e+00 2.68376873e+00 -1.51572589e+00</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 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.002613416 0.055819295 -0.076803543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001790319 -0.048051268 -0.017175057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015443286 0.070275527 0.150823468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031358399 -0.160506542 -0.012070670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026852992 -0.008868565 0.001855923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024122080 0.001725904 -0.014498757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018185562 0.018155417 -0.015081355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019498034 -0.030785590 -0.003962670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004332289 -0.022952931 -0.008520266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009278631 0.024431521 0.011866048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029480069 0.029374157 -0.018682830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032848779 0.021629123 0.022408228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024933511 -0.022785817 -0.035809484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521005 0.021031612 0.000564399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016037009 0.029172459 -0.002890974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013660756 0.021579618 0.010075537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036073267 0.018345294 -0.019643726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010486907 0.002145796 0.000711846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006456697 -0.005029919 0.001471074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010575547 -0.003577031 0.002243720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475747 0.007967027 0.002943105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008440028 -0.004509819 0.002966046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002963237 -0.002893722 -0.009852045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011662832 -0.029658394 0.016343202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011396645 0.010394444 0.015713239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003968579 -0.023234808 -0.005624546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009210831 0.016946789 0.010393952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004029415 0.005999076 -0.014558283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872352 0.004557962 0.016400415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010809606 -0.012673034 -0.002748286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003362336 -0.002546529 0.001126040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003098312 0.002669290 0.002600419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227329 0.017433387 -0.002100954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001683573 0.004215098 0.007721918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014597212 -0.007635261 0.005565362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001712249 0.012012561 -0.004363523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953674 0.006744328 0.007127621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004826965 -0.004863623 -0.009155013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004582552 -0.000958615 0.005977532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003928788 -0.005881402 -0.004435560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002436053 0.004317359 0.002721913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004191613 0.005267243 -0.006245967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008351069 0.001507713 0.002467205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481278 -0.002915615 -0.002218057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005865558 0.001469073 -0.002581138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009576810 0.002897898 -0.004380916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006143968 0.003279050 -0.002184777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720775 -0.006478078 0.002435302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115696 -0.003504260 -0.005939695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025366 -0.005660233 -0.001835940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003278118 0.004037759 0.003240389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554941 0.003184246 0.005359480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005856281 -0.002736626 0.002324884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295313 0.005999374 -0.001350696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008213555 -0.008165542 -0.002763896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002219139 -0.007712178 -0.007969645</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.160506542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023034712</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">-2121.91123517861</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125907539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023896783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125665673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002418660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125936799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002711263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125942846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125946934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125947465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125947487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125947505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91125947503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-2121.91125948</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">2.112995608523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.259768100769e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.549377311604e+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">Keep J ints in memory in canonical form, NReq=3798409518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      543654 IEndB=      543654 NGot=  4160749568 MDV=   398595699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398595699 LenY=   398422202</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  86736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string" dictRef="x:label" size="416">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="416">-88.323282 -18.837800 -18.817799 -18.795024 -18.777248 -18.776900 -18.775827 -18.775359 -14.095248 -14.079951 -14.078942 -14.067243 -14.045729 -10.069496 -10.046445 -10.034935 -9.991256 -9.982254 -9.980481 -9.979605 -9.979289 -9.975225 -9.964457 -9.957675 -9.955946 -9.955231 -9.937351 -9.925669 -9.921562 -9.921224 -9.913815 -9.912818 -9.912063 -9.912034 -9.910530 -9.910456 -9.910443 -7.912660 -5.932015 -5.931682 -5.929928 -1.046856 -1.024967 -1.004248 -0.991728 -0.980407 -0.966533 -0.959781 -0.942331 -0.891745 -0.861523 -0.841473 -0.828494 -0.784046 -0.779378 -0.772834 -0.744130 -0.730554 -0.711434 -0.703515 -0.695662 -0.684319 -0.673828 -0.658267 -0.637196 -0.629376 -0.606933 -0.596534 -0.589473 -0.570370 -0.567100 -0.550328 -0.542546 -0.535067 -0.518547 -0.515296 -0.499257 -0.491530 -0.491114 -0.473351 -0.472479 -0.467227 -0.458727 -0.448426 -0.441781 -0.435117 -0.432542 -0.429833 -0.423139 -0.420391 -0.416574 -0.414846 -0.411206 -0.407740 -0.407179 -0.400961 -0.399705 -0.398020 -0.396759 -0.391614 -0.390569 -0.387250 -0.378564 -0.370351 -0.365922 -0.361034 -0.353302 -0.352266 -0.351009 -0.347058 -0.338295 -0.334156 -0.328403 -0.326232 -0.324687 -0.311555 -0.303824 -0.295597 -0.282139 -0.281428 -0.279588 -0.277942 -0.271273 -0.265768 -0.265109 -0.259503 -0.251889 -0.245160 -0.242264 -0.240125 -0.233072 -0.232964 -0.217953 -0.205755 -0.202698 -0.149534 -0.115992 -0.107826 -0.097439 -0.092795 -0.077515 -0.060663 -0.049428 -0.042938 -0.033390 -0.033073 -0.016178 -0.006900 -0.002350 0.013418 0.020481 0.033850 0.047026 0.073531 0.076353 0.082748 0.090997 0.096924 0.100782 0.100924 0.106182 0.110144 0.113389 0.122445 0.123936 0.127116 0.129809 0.131717 0.132226 0.135351 0.138056 0.144807 0.149888 0.154468 0.156335 0.160608 0.162136 0.172980 0.174568 0.181739 0.186902 0.190948 0.195793 0.199021 0.204482 0.208893 0.209725 0.215279 0.217520 0.222279 0.224227 0.232366 0.235402 0.236482 0.246015 0.248285 0.248889 0.256776 0.258275 0.265228 0.266982 0.270869 0.271144 0.274937 0.279235 0.283123 0.286491 0.290016 0.293055 0.296652 0.304891 0.313259 0.314701 0.321931 0.323896 0.324757 0.333463 0.334893 0.335587 0.340996 0.343690 0.349435 0.351279 0.354635 0.356968 0.359484 0.362814 0.364975 0.366633 0.367217 0.372562 0.378073 0.379923 0.385081 0.388870 0.390918 0.391792 0.395966 0.396842 0.400472 0.405865 0.405993 0.411037 0.412193 0.417293 0.419416 0.423780 0.426614 0.427941 0.431946 0.436224 0.440104 0.446764 0.456846 0.466545 0.467296 0.473289 0.479086 0.482546 0.483945 0.485944 0.490742 0.501798 0.507007 0.512327 0.526919 0.542628 0.548633 0.555931 0.563961 0.574522 0.575625 0.578772 0.579963 0.583583 0.586775 0.594481 0.601419 0.605153 0.611615 0.614156 0.617383 0.620543 0.624572 0.627593 0.638307 0.641697 0.645735 0.648677 0.655318 0.661549 0.670668 0.680874 0.690893 0.697615 0.709100 0.722381 0.724300 0.737111 0.746843 0.755925 0.760118 0.771887 0.777304 0.783263 0.786394 0.791634 0.809965 0.814987 0.821453 0.831322 0.833085 0.850032 0.867357 0.874579 0.881328 0.887982 0.897760 0.899971 0.902628 0.912661 0.921978 0.924749 0.927672 0.941642 0.943461 0.956717 0.963781 0.968371 0.987564 0.991027 0.997320 1.009873 1.018493 1.022430 1.029414 1.051031 1.053836 1.056254 1.062195 1.075971 1.084268 1.096476 1.101807 1.115669 1.124609 1.132599 1.144876 1.155748 1.171894 1.207913 1.217757 1.263251 1.275583 1.287703 1.294136 1.303239 1.319146 1.345246 1.352309 1.366121 1.397394 1.421890 1.432735 1.452349 1.461214 1.468985 1.470273 1.495508 1.583837 1.616775 1.642570 1.691763 1.731591 1.750067 5.060551 5.127085 5.153937 7.379167 22.218804 22.245763 22.281265 22.401167 22.455464 22.460193 22.479826 22.532131 22.548071 22.549520 22.552810 22.565173 22.577674 22.608377 22.625415 22.627010 22.641308 22.660971 22.669078 22.675856 22.676175 22.743992 22.764754 22.765207 31.385598 31.473774 31.489125 31.514087 31.534157 41.413226 41.431289 41.455331 41.461566 41.527195 41.533371 41.548208 191.621206</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="416">121.098608 29.115951 29.116160 29.116384 29.116858 29.118360 29.118146 29.116943 22.044568 22.046846 22.045047 22.046318 22.044780 15.956115 15.956833 15.956169 15.953152 15.954022 15.956775 15.954010 15.953246 15.953177 15.956562 15.952949 15.953843 15.954105 15.953721 15.955505 15.955810 15.954520 15.955832 15.955736 15.954530 15.955524 15.954390 15.956250 15.954033 18.409740 17.472981 17.476469 17.479005 2.511176 2.493130 2.127355 2.565693 2.135871 2.847239 2.413874 2.815734 2.854444 2.000998 1.588055 1.843290 1.689281 1.704686 1.696812 1.668998 1.866620 1.673459 1.539638 1.945132 1.634726 1.743797 1.842032 1.825411 2.064746 1.830682 1.583120 1.714400 1.581178 1.636029 1.720144 1.773913 1.650765 1.487112 1.481974 1.655796 1.453674 1.410377 1.458123 1.672892 1.638663 1.967553 1.375370 2.037645 1.595191 2.005671 1.433731 1.605331 1.609764 1.650841 1.567875 1.832903 1.555531 1.720400 1.634664 1.480063 1.520119 1.739347 1.353936 1.581529 1.504246 1.240876 1.400664 2.034524 1.778225 1.447603 1.857454 1.550582 1.579199 1.658565 1.746648 1.451967 1.235011 1.486333 1.383258 2.311471 1.421057 2.229780 1.812328 1.479677 2.023499 1.912140 1.762376 2.002512 2.217451 2.268291 2.297195 1.695803 2.171070 1.461193 1.939008 1.957392 1.599083 1.572850 1.878721 1.955584 3.255544 1.936468 1.970002 1.793341 1.755532 2.225683 1.399819 2.287832 2.563122 2.398430 2.027897 1.902343 2.735959 1.759773 1.604879 2.427159 2.028780 1.628105 1.365749 1.629498 1.509475 1.741974 1.519767 1.911904 1.431351 1.866891 1.572679 1.615807 1.751459 1.230928 1.658650 1.805355 1.462036 1.293243 1.676964 1.933989 1.791874 1.592911 1.512255 1.690641 1.594963 1.730652 1.538520 1.502833 1.913074 1.762078 1.527134 1.309103 1.433828 1.572587 1.530382 1.381320 1.836706 1.683048 1.391857 1.653156 2.021203 1.473043 1.317899 1.679520 1.466051 1.525802 1.655365 1.536007 1.622348 1.498069 1.724494 1.420429 1.300267 1.537235 1.469081 1.644628 1.540690 1.694976 1.686641 2.320095 1.541725 1.490789 1.602725 1.868339 1.791948 1.580223 1.894146 1.933618 2.022934 1.596703 2.400818 2.068754 2.105774 1.739336 1.584151 1.616165 1.622969 2.002343 1.869741 1.859865 1.807694 1.814734 2.003953 1.611684 1.718833 1.889542 1.913838 1.757614 1.951440 1.971149 1.906019 2.436724 2.247713 2.316650 2.382056 2.311912 1.985715 1.967533 2.007762 2.211913 2.174469 2.328048 1.652845 1.826887 2.030076 2.098520 2.047153 3.092182 2.308972 2.654771 2.534969 2.618365 1.990593 2.151080 2.097202 2.510453 2.064529 2.456297 2.497322 2.193952 2.840410 2.516101 2.466288 2.668323 2.209336 2.410833 3.063594 2.582203 3.195870 2.193239 2.335487 2.106738 2.270356 2.374926 2.231907 2.190487 2.157161 2.174320 2.371055 2.363899 2.249100 2.547990 2.517528 2.579152 2.675593 2.502861 2.526589 2.506633 2.698832 2.618747 2.558337 2.443088 2.494073 2.617658 2.473123 2.781046 2.822816 2.883748 2.632744 2.789602 2.747555 2.952990 2.799295 2.721644 2.798396 2.817235 2.839397 2.866021 2.817725 2.830236 2.873586 2.936493 2.821268 2.865491 2.894599 2.912062 2.919861 2.942916 2.956163 2.986966 2.897583 2.757841 3.274225 2.853826 2.769753 2.885055 3.036700 2.925138 2.916753 2.937441 2.884547 3.027171 2.786682 2.911536 2.818853 2.798967 2.930174 2.827001 2.599956 2.944211 2.856673 2.798244 2.813347 3.038374 3.101869 2.920224 2.873872 4.395329 3.265735 3.571706 4.105436 3.759909 3.519048 3.945604 3.589306 3.530910 4.752911 4.551023 4.777023 5.085330 5.198438 5.259824 13.876062 13.826893 13.827540 29.758635 57.411404 57.412328 57.410359 57.414862 57.409743 57.404774 57.403520 57.405494 57.408855 57.404530 57.406107 57.402509 57.406721 57.393686 57.383590 57.392199 57.398525 57.396265 57.396697 57.396590 57.396898 57.385446 57.381574 57.381473 80.094056 80.085709 80.050929 80.069636 80.044634 105.856868 105.853848 105.851719 105.851112 105.843524 105.839645 105.841300 495.414850</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.112995608523D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT53580.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T13:08:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="416">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
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                             dataType="xsd:double"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <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 O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C 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">0.964596 -0.196440 -0.537088 -0.471759 -0.420063 -0.237836 -0.435715 -0.301175 -0.274762 -0.026767 -0.739071 -0.050319 -0.065419 -0.438243 0.232259 0.173192 -0.209994 0.345763 0.427918 0.179709 -0.200535 -0.762785 -0.435632 0.369420 -0.275355 -0.348788 -0.385917 0.095198 -0.346175 0.137837 -0.219618 -0.201771 -0.302510 -0.210042 -0.246651 -0.248107 0.156810 0.293367 0.311290 0.454564 0.255172 0.239950 0.252850 0.304893 0.292621 0.296693 0.279574 0.305066 0.275728 0.229613 0.228613 0.233408 0.230937 0.235576 0.399043 0.386876</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">7.61727314e-01 1.57164031e+00 -2.03092774e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9361 3.9947 -5.1621</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8083</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-203.9411 -217.4428 -206.3370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8710 13.1453 7.3044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2992 -8.2025 2.9033 -3.8710 13.1453 7.3044</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">124.0957 -49.8153 -129.2026 -0.2154 148.4035 -18.6066 -17.3080 -9.0604 -48.4200 -87.6083</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37629.8321 -3109.4764 -2906.4909 774.8633 969.0019 1662.1570 33.2671 -38.0846 -33.4120 -7039.5979 -6602.6836 -880.8399 26.8870 15.1746 330.1714</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2121.9112595</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.073E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.086E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9398221,-6.0983717,2.1585497,-2.8779735,9.7732455,5.4306297</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H19N5O7S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7617273 1.5716403 -2.0309277</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.68413951"
                        y3="-0.64192096"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,35,31,32,36,34,26,27,33,29,25,21,23,15,20,19,28,18,24,17,14,16,37,30,13,12,10,11,9,2,7,8,5,6,3,4,1/E:(3,4)(7,8)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2,26.2,27.2,30.1,32.1,34.1,35.1,36.1/rA:56SO1O1O1OO1OO1NN2NN2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;;s12;s12;s10s14;s2s9s14;s1;s17;s9;s13;s17;s15;s18s20;s11;s20s21;s19;s19;s24;s24;s5s6s18;s26;s27;s28;s29;s31s32;s33s34;s7s8s28;s14;s21;s11;s22;s22;s22;s23;s25;s26;s27;s29;s33;s31;s32;s34;s35;s36;s5;s7;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025308</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H19N5O7S)]</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="-3.68414"
                        y3="-0.64192"
                        z3="1.39267"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.95468"
                        y3="-2.02374"
                        z3="0.13241"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.38025"
                        y3="0.1935"
                        z3="2.75921"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.19157"
                        y3="-2.17203"
                        z3="1.54026"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.30318"
                        y3="-3.07854"
                        z3="-2.29468"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.02935"
                        y3="-1.80582"
                        z3="-1.41106"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-7.55367"
                        y3="1.9901"
                        z3="-2.44799"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.71159"
                        y3="0.63334"
                        z3="-2.12495"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.18639"
                        y3="0.01247"
                        z3="-0.1507"/>
                  <atom elementType="N"
                        id="a10"
                        x3="6.00753"
                        y3="1.26159"
                        z3="-0.83972"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.74904"
                        y3="0.39506"
                        z3="0.32503"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.80366"
                        y3="0.06801"
                        z3="-0.63536"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.89804"
                        y3="-0.67551"
                        z3="-1.19922"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.12434"
                        y3="-0.10486"
                        z3="-1.28085"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.84842"
                        y3="1.22117"
                        z3="-1.46548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.10496"
                        y3="-0.86928"
                        z3="-0.33287"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.00793"
                        y3="-0.5863"
                        z3="0.42687"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.73736"
                        y3="-1.35072"
                        z3="-0.73355"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.39431"
                        y3="-0.18534"
                        z3="0.59208"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.59513"
                        y3="-0.58575"
                        z3="-0.58537"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.02061"
                        y3="0.16624"
                        z3="1.08552"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.32249"
                        y3="2.3774"
                        z3="-2.25419"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.40915"
                        y3="-1.34872"
                        z3="-1.22343"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.79565"
                        y3="1.21811"
                        z3="0.77409"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.28993"
                        y3="0.17816"
                        z3="0.57282"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.60725"
                        y3="-1.38766"
                        z3="1.31693"/>
                  <atom elementType="C"
                        id="a27"
                        x3="8.37803"
                        y3="0.83738"
                        z3="0.59253"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.72612"
                        y3="1.74529"
                        z3="-0.20131"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.96801"
                        y3="1.58779"
                        z3="2.14135"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.80859"
                        y3="-2.07493"
                        z3="-1.47445"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.80978"
                        y3="-1.55217"
                        z3="2.03683"/>
                  <atom elementType="C"
                        id="a32"
                        x3="9.57158"
                        y3="0.65203"
                        z3="1.31911"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.77268"
                        y3="2.61355"
                        z3="0.21993"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.01822"
                        y3="2.43955"
                        z3="2.52128"/>
                  <atom elementType="C"
                        id="a35"
                        x3="9.79716"
                        y3="-0.54092"
                        z3="2.04465"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-7.92982"
                        y3="2.96223"
                        z3="1.5683"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-6.59203"
                        y3="1.39731"
                        z3="-1.62199"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.03074"
                        y3="-0.67868"
                        z3="-2.22665"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.28897"
                        y3="0.70675"
                        z3="1.99954"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.79935"
                        y3="0.03302"
                        z3="-0.65473"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.03905"
                        y3="3.21364"
                        z3="-2.2364"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.13292"
                        y3="2.09062"
                        z3="-3.30574"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.35872"
                        y3="2.72168"
                        z3="-1.83386"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.15417"
                        y3="-1.93679"
                        z3="-2.10883"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.08305"
                        y3="0.7531"
                        z3="1.05945"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.84824"
                        y3="-2.17249"
                        z3="1.31262"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.19506"
                        y3="1.75561"
                        z3="0.03073"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.26949"
                        y3="1.21028"
                        z3="2.89111"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.4544"
                        y3="2.99735"
                        z3="-0.5440"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.97078"
                        y3="-2.48092"
                        z3="2.59508"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.32755"
                        y3="1.44496"
                        z3="1.31703"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.1254"
                        y3="2.70161"
                        z3="3.57992"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.7267"
                        y3="-0.67941"
                        z3="2.60687"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.74164"
                        y3="3.62636"
                        z3="1.87947"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.05334"
                        y3="-3.51807"
                        z3="-2.77843"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.39098"
                        y3="1.69013"
                        z3="-3.38199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
               </bondArray>
               <formula concise="C 24 H 19 N 5 O 7 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.35109999999963</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/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28,31,33H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,35,31,32,36,34,26,27,33,29,25,21,23,15,20,19,28,18,24,17,14,16,37,30,13,12,10,11,9,2,7,8,5,6,3,4,1/E:(3,4)(7,8)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2,26.2,27.2,30.1,32.1,34.1,35.1,36.1/rA:56SO1O1O1OO1OO1NN2NN2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;;s12;s12;s10s14;s2s9s14;s1;s17;s9;s13;s17;s15;s18s20;s11;s20s21;s19;s19;s24;s24;s5s6s18;s26;s27;s28;s29;s31s32;s33s34;s7s8s28;s14;s21;s11;s22;s22;s22;s23;s25;s26;s27;s29;s33;s31;s32;s34;s35;s36;s5;s7;/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-5873.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=000025308-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000025308</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 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000159 0.000037 0.068744 0.023101</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.989811e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3813.3967945555</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">976</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">135</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">C24H19N5O7S</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="-3.427681"
                                 y3="-0.678509"
                                 z3="-1.574281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.2687"
                                 y3="0.893452"
                                 z3="-1.404629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.165604"
                                 y3="-2.287544"
                                 z3="-1.580671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.810615"
                                 y3="0.029624"
                                 z3="-2.978703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.926722"
                                 y3="3.70177"
                                 z3="-1.543158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.731203"
                                 y3="2.320772"
                                 z3="-1.077378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-7.560973"
                                 y3="1.258601"
                                 z3="2.402527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.612471"
                                 y3="1.662795"
                                 z3="1.228474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.331351"
                                 y3="0.009367"
                                 z3="0.553064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="6.042486"
                                 y3="-0.072853"
                                 z3="1.959065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.589918"
                                 y3="-0.303765"
                                 z3="-0.211209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.946482"
                                 y3="0.479524"
                                 z3="0.602295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.091979"
                                 y3="1.377856"
                                 z3="0.210234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.264733"
                                 y3="1.081573"
                                 z3="0.903082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.878976"
                                 y3="0.50815"
                                 z3="2.172193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.319384"
                                 y3="0.664191"
                                 z3="-0.173077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.778801"
                                 y3="0.062095"
                                 z3="-0.882724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.470124"
                                 y3="1.443705"
                                 z3="-0.883377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.564351"
                                 y3="-0.544199"
                                 z3="0.080625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.797386"
                                 y3="0.84653"
                                 z3="-0.142148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.841851"
                                 y3="-0.923287"
                                 z3="-0.527643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.24965"
                                 y3="0.569122"
                                 z3="3.527095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.155281"
                                 y3="1.820571"
                                 z3="-0.518316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.689611"
                                 y3="-1.095403"
                                 z3="0.160856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.454191"
                                 y3="-0.531989"
                                 z3="-0.143356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.884168"
                                 y3="-0.518191"
                                 z3="-1.302629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.464559"
                                 y3="-1.118462"
                                 z3="1.015229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.676144"
                                 y3="-0.529223"
                                 z3="1.055995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.865653"
                                 y3="-2.442943"
                                 z3="-0.273795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.494426"
                                 y3="2.485604"
                                 z3="-1.176949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.108757"
                                 y3="-1.070131"
                                 z3="-1.735228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="9.68196"
                                 y3="-1.664637"
                                 z3="0.560854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.779853"
                                 y3="-1.32157"
                                 z3="1.480981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.972454"
                                 y3="-3.191495"
                                 z3="0.159163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="10.01365"
                                 y3="-1.644572"
                                 z3="-0.813929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.939412"
                                 y3="-2.642333"
                                 z3="1.03995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.540924"
                                 y3="0.852826"
                                 z3="1.534605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.19935"
                                 y3="2.189728"
                                 z3="0.92007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.135215"
                                 y3="-1.977068"
                                 z3="-0.583123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.629397"
                                 y3="0.718527"
                                 z3="0.005354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.898524"
                                 y3="0.087217"
                                 z3="4.275298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.064145"
                                 y3="1.615462"
                                 z3="3.834827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.269592"
                                 y3="0.055819"
                                 z3="3.518201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.129001"
                                 y3="2.876013"
                                 z3="-0.519178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.208397"
                                 y3="-1.271866"
                                 z3="0.139758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.18918"
                                 y3="-0.074048"
                                 z3="-2.018038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.199883"
                                 y3="-1.130835"
                                 z3="2.074495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.126166"
                                 y3="-2.892538"
                                 z3="-0.939829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.50335"
                                 y3="-0.863834"
                                 z3="2.16117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.352297"
                                 y3="-1.048536"
                                 z3="-2.803108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.373155"
                                 y3="-2.107645"
                                 z3="1.286264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.080668"
                                 y3="-4.222624"
                                 z3="-0.19571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.961235"
                                 y3="-2.069998"
                                 z3="-1.160921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.795108"
                                 y3="-3.238788"
                                 z3="1.370068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.648695"
                                 y3="4.365573"
                                 z3="-1.710662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.392193"
                                 y3="2.203319"
                                 z3="2.662963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a56" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 19 N 5 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">502.35109999999963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28,31,33H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,35,31,32,36,34,26,27,33,29,25,21,23,15,20,19,28,18,24,17,14,16,37,30,13,12,10,11,9,2,7,8,5,6,3,4,1/E:(3,4)(7,8)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2,26.2,27.2,30.1,32.1,34.1,35.1,36.1/rA:56SO1O1O1OO1OO1NN2NN2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;;s12;s12;s10s14;s2s9s14;s1;s17;s9;s13;s17;s15;s18s20;s11;s20s21;s19;s19;s24;s24;s5s6s18;s26;s27;s28;s29;s31s32;s33s34;s7s8s28;s14;s21;s11;s22;s22;s22;s23;s25;s26;s27;s29;s33;s31;s32;s34;s35;s36;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2234655 0.0296087 0.0292819</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= 34980 NPrTT= 181133 LenC2= 22179 LenP2D= 65406.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 416 RedAO= T EigKep= 5.20D-04 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 370 370 370 371 372 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">-2120.87917171126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2120.92704093225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047869220985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2117.57743910052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.349601831732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2120.65454984110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.077110740579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2119.40015869741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.254391143686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.76842936161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.368270664200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.81477763905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046348277443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.88929884697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074521207920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.90713486265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017836015678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91023471733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003099854675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91085381667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619099343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91103269327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178876600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91108655142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053858148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91110987593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023324516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91111619000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006314068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91121926977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103079767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91121585667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003413100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122025292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004396250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122010332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000149596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122029000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122032396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122032568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122032590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122032596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2121.91122032596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2121.91122033</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.112996017485e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.259768200626e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.549377973890e+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">Keep J ints in memory in canonical form, NReq=3798410198.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      544334 IEndB=      544334 NGot=  4160749568 MDV=   398595019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398595019 LenY=   398421522</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  86736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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= 4160748588 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="9">Keep J ints in memory in canonical form, NReq=3797882959.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</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= 3.79D-14 1.00D-09 XBig12= 1.85D+03 1.84D+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= 3.79D-14 1.00D-09 XBig12= 4.67D+02 3.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.79D-14 1.00D-09 XBig12= 1.42D+00 1.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.79D-14 1.00D-09 XBig12= 1.45D-03 2.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 4 Test12= 3.79D-14 1.00D-09 XBig12= 4.34D-07 4.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 5 Test12= 3.79D-14 1.00D-09 XBig12= 4.53D-11 7.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.79D-14 1.00D-09 XBig12= 8.07D-15 7.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 864 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 430.28 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">693.613 -15.075 313.157 -30.760 4.382 284.076</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1066.700 -60.458 694.166 -41.244 -15.470 611.921</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">PT9324S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T13:27:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-88.32328 -18.83779 -18.81780 -18.79500 -18.77724 -18.77691 -18.77584 -18.77536 -14.09524 -14.07995 -14.07894 -14.06723 -14.04574 -10.06949 -10.04645 -10.03493 -9.99124 -9.98224 -9.98048 -9.97961 -9.97929 -9.97522 -9.96443 -9.95768 -9.95594 -9.95523 -9.93735 -9.92567 -9.92156 -9.92122 -9.91380 -9.91280 -9.91205 -9.91204 -9.91051 -9.91044 -9.91044 -7.91266 -5.93202 -5.93168 -5.92993 -1.04685 -1.02497 -1.00424 -0.99173 -0.98041 -0.96652 -0.95978 -0.94233 -0.89175 -0.86153 -0.84147 -0.82849 -0.78405 -0.77938 -0.77283 -0.74413 -0.73055 -0.71143 -0.70351 -0.69566 -0.68431 -0.67382 -0.65826 -0.63719 -0.62938 -0.60693 -0.59653 -0.58947 -0.57036 -0.56710 -0.55033 -0.54254 -0.53506 -0.51854 -0.51529 -0.49926 -0.49153 -0.49111 -0.47335 -0.47248 -0.46723 -0.45873 -0.44842 -0.44177 -0.43511 -0.43254 -0.42983 -0.42314 -0.42039 -0.41657 -0.41484 -0.41121 -0.40774 -0.40718 -0.40095 -0.39970 -0.39802 -0.39676 -0.39161 -0.39057 -0.38725 -0.37855 -0.37035 -0.36592 -0.36103 -0.35330 -0.35227 -0.35101 -0.34705 -0.33829 -0.33416 -0.32839 -0.32621 -0.32469 -0.31155 -0.30382 -0.29560 -0.28214 -0.28142 -0.27959 -0.27794 -0.27127 -0.26576 -0.26510 -0.25950 -0.25189 -0.24517 -0.24226 -0.24013 -0.23306 -0.23296 -0.21795 -0.20575 -0.20270</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="281">-0.14953 -0.11599 -0.10783 -0.09742 -0.09280 -0.07751 -0.06066 -0.04943 -0.04293 -0.03339 -0.03308 -0.01617 -0.00689 -0.00235 0.01342 0.02049 0.03385 0.04703 0.07353 0.07638 0.08279 0.09101 0.09694 0.10078 0.10092 0.10618 0.11017 0.11340 0.12246 0.12395 0.12712 0.12982 0.13173 0.13222 0.13536 0.13806 0.14480 0.14988 0.15448 0.15635 0.16061 0.16214 0.17298 0.17457 0.18175 0.18690 0.19096 0.19579 0.19902 0.20450 0.20891 0.20974 0.21528 0.21754 0.22230 0.22423 0.23239 0.23541 0.23653 0.24606 0.24832 0.24889 0.25678 0.25829 0.26528 0.26700 0.27087 0.27116 0.27497 0.27926 0.28311 0.28650 0.29007 0.29308 0.29664 0.30489 0.31328 0.31472 0.32200 0.32393 0.32478 0.33347 0.33496 0.33562 0.34102 0.34370 0.34942 0.35129 0.35463 0.35697 0.35950 0.36282 0.36501 0.36664 0.36722 0.37257 0.37810 0.37995 0.38509 0.38889 0.39093 0.39188 0.39603 0.39686 0.40047 0.40591 0.40606 0.41104 0.41220 0.41729 0.41943 0.42374 0.42662 0.42794 0.43197 0.43621 0.44010 0.44678 0.45688 0.46655 0.46727 0.47331 0.47911 0.48255 0.48393 0.48597 0.49075 0.50179 0.50701 0.51232 0.52697 0.54265 0.54864 0.55596 0.56399 0.57451 0.57562 0.57878 0.57998 0.58359 0.58677 0.59448 0.60141 0.60516 0.61162 0.61416 0.61739 0.62052 0.62458 0.62759 0.63830 0.64171 0.64576 0.64869 0.65533 0.66156 0.67066 0.68087 0.69089 0.69762 0.70909 0.72240 0.72432 0.73712 0.74684 0.75592 0.76011 0.77190 0.77731 0.78328 0.78644 0.79162 0.80997 0.81498 0.82145 0.83133 0.83309 0.85003 0.86736 0.87458 0.88132 0.88799 0.89776 0.89997 0.90263 0.91267 0.92200 0.92475 0.92767 0.94164 0.94346 0.95674 0.96377 0.96838 0.98760 0.99103 0.99730 1.00990 1.01852 1.02242 1.02940 1.05102 1.05385 1.05634 1.06218 1.07597 1.08425 1.09646 1.10179 1.11564 1.12460 1.13253 1.14486 1.15579 1.17196 1.20790 1.21776 1.26325 1.27561 1.28771 1.29416 1.30325 1.31913 1.34525 1.35236 1.36615 1.39740 1.42189 1.43282 1.45235 1.46122 1.46899 1.47028 1.49552 1.58384 1.61677 1.64256 1.69176 1.73161 1.75008 5.06056 5.12706 5.15397 7.37917 22.21881 22.24576 22.28128 22.40117 22.45547 22.46020 22.47982 22.53213 22.54809 22.54952 22.55282 22.56517 22.57767 22.60838 22.62542 22.62703 22.64131 22.66097 22.66908 22.67587 22.67618 22.74400 22.76475 22.76522 31.38560 31.47379 31.48914 31.51408 31.53416 41.41322 41.43130 41.45532 41.46156 41.52720 41.53339 41.54821 191.62121</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 O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C 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">0.964353 -0.196458 -0.537029 -0.471758 -0.420040 -0.237898 -0.435708 -0.301158 -0.274860 -0.026792 -0.739091 -0.050436 -0.065394 -0.437977 0.232211 0.173220 -0.209542 0.345483 0.428248 0.179521 -0.200700 -0.762762 -0.435552 0.369386 -0.275293 -0.348774 -0.386134 0.095323 -0.346145 0.137981 -0.219657 -0.201853 -0.302526 -0.210059 -0.246648 -0.248053 0.156727 0.293283 0.311365 0.454580 0.255179 0.239945 0.252863 0.304835 0.292618 0.296696 0.279625 0.305057 0.275700 0.229620 0.228642 0.233425 0.230940 0.235544 0.399041 0.386884</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.964353 -0.196458 -0.537029 -0.471758 -0.020999 -0.237898 -0.048824 -0.301158 -0.274860 -0.026792 -0.284511 -0.050436 -0.065394 -0.144694 0.232211 0.173220 -0.209542 0.345483 0.428248 0.179521 0.110665 -0.014775 -0.130718 0.369386 0.017325 -0.052078 -0.106509 0.095323 -0.041088 0.137981 0.009963 0.026789 -0.026827 0.023367 -0.015708 -0.012509 0.156727</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.98855687e-01 8.52707958e-01 2.46758470e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.93612759e+02 -1.50754523e+01 3.13156954e+02 -3.07600232e+01 4.38243935e+00 2.84075791e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9813 -2.8663 -1.1247 -0.0009 -0.0004 0.0007 5.3610 11.0797 12.2811</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">4.6360 11.0777 12.1748 16.1830 25.5712 38.8878 43.5340 49.0392 63.5642 73.8797 91.5493 100.8262 103.8948 115.3181 125.4779 131.5622 137.2107 145.4910 149.3621 153.5801 173.1066 190.2816 204.3854 218.6043 224.6074 237.3264 251.2143 263.4958 264.0898 287.0618 299.8574 304.7494 337.9676 351.0367 367.9163 374.3661 380.2096 397.5736 407.3586 408.9773 414.7518 420.7601 441.7384 453.9650 504.4154 511.5880 516.9344 522.7960 547.6172 557.0602 572.2384 575.5222 583.6147 596.2405 606.5652 613.6040 613.8240 620.3094 645.9856 648.8673 667.1919 682.4063 698.1794 700.0493 712.6539 733.1379 749.6606 754.9313 760.2340 766.9881 770.4415 786.9600 791.0600 815.4066 847.0435 856.1157 877.3876 884.2746 888.6410 912.7755 933.5071 935.9357 942.9137 954.2734 975.6920 982.8745 986.0051 988.3612 989.1913 999.3619 1000.0750 1009.8249 1010.2518 1015.7405 1030.3019 1033.0579 1042.0160 1046.6207 1049.2357 1097.6377 1106.9140 1111.9022 1122.4147 1149.3279 1168.1730 1173.5228 1176.2030 1181.9533 1186.4164 1192.0202 1229.6340 1244.6079 1254.0543 1293.7612 1297.8676 1311.1190 1326.1764 1332.5608 1356.1181 1366.7793 1375.3983 1383.5388 1388.9922 1392.4151 1401.7577 1405.5637 1435.2564 1447.9946 1451.1988 1453.0176 1455.1248 1475.2390 1484.7484 1560.8551 1566.5571 1581.7121 1590.8246 1596.4353 1600.4763 1610.5238 1625.0153 1645.0103 1646.5908 2976.4564 2981.7334 3057.0640 3113.9443 3132.6417 3138.4304 3144.2374 3148.6967 3159.1065 3163.9051 3174.8834 3176.3240 3182.0340 3182.2584 3184.4305 3188.7970 3191.3105 3531.6292 3534.7802</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">6.2619 6.3274 6.5319 7.3755 5.5453 7.4228 7.1986 5.2967 8.9388 8.8999 8.9942 4.9206 6.8072 5.3565 6.1047 7.5596 6.6065 3.7428 6.2598 1.2048 8.4967 7.7079 9.1011 7.1032 6.2510 5.4372 5.6084 6.8206 7.6347 6.6087 9.2928 8.5309 5.8361 8.6051 7.1467 5.9722 8.8744 7.3231 5.6260 3.0171 3.1252 6.7402 4.8942 9.6548 7.2829 3.4863 3.4330 4.9944 4.0393 4.3462 3.6655 1.3009 3.9984 5.8718 5.6284 3.6060 2.6731 3.5499 4.8110 5.7513 5.8902 4.3024 6.3618 2.1360 5.3136 4.5741 6.4433 2.5870 4.6311 1.3892 1.6230 1.8526 6.3217 6.3519 4.9641 1.2424 1.6606 3.0645 1.4099 4.5556 1.4365 3.8746 7.3310 1.6135 1.3691 2.2390 5.5765 1.3632 6.4519 1.3390 1.3046 3.7261 1.5458 3.4981 2.1992 3.1823 2.9746 2.2517 2.8076 1.6767 1.8567 1.5077 3.8384 1.3495 1.7464 1.0525 1.1272 1.4325 2.8221 1.1450 1.4424 1.3965 1.6313 3.3009 2.6195 1.5846 1.3520 2.7059 3.3727 2.5743 5.4658 9.2320 5.5352 9.6421 1.4267 5.9575 2.5041 2.3079 2.8519 1.0848 1.0897 2.3505 2.4215 7.1359 5.5259 6.1606 6.1474 6.8005 7.6835 5.9937 6.0529 12.1988 9.0222 1.0778 1.0411 1.0968 1.0986 1.0855 1.0874 1.0910 1.0897 1.0909 1.0974 1.0949 1.0942 1.0878 1.0934 1.0925 1.0939 1.0963 1.0643 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0001 0.0005 0.0006 0.0011 0.0021 0.0066 0.0080 0.0075 0.0213 0.0286 0.0444 0.0295 0.0433 0.0420 0.0566 0.0771 0.0733 0.0467 0.0823 0.0167 0.1500 0.1644 0.2240 0.2000 0.1858 0.1804 0.2085 0.2790 0.3137 0.3209 0.4923 0.4668 0.3928 0.6248 0.5700 0.4931 0.7559 0.6820 0.5500 0.2973 0.3167 0.7031 0.5627 1.1723 1.0918 0.5376 0.5405 0.8043 0.7137 0.7946 0.7072 0.2539 0.8024 1.2299 1.2201 0.7999 0.5934 0.8048 1.1828 1.4267 1.5448 1.1805 1.8271 0.6168 1.5900 1.4485 2.1335 0.8687 1.5770 0.4815 0.5676 0.6760 2.3308 2.4883 2.0985 0.5365 0.7532 1.4118 0.6560 2.2363 0.7376 1.9997 3.8403 0.8657 0.7679 1.2744 3.1943 0.7846 3.7196 0.7879 0.7688 2.2387 0.9295 2.1264 1.3754 2.0010 1.9030 1.4532 1.8211 1.1902 1.3404 1.0982 2.8491 1.0503 1.4042 0.8540 0.9188 1.1791 2.3405 0.9586 1.2850 1.2746 1.5115 3.2553 2.5997 1.6050 1.4009 2.8310 3.6544 2.8334 6.0920 10.4119 6.2919 11.0144 1.6517 6.9345 3.0392 2.8510 3.5386 1.3494 1.3594 3.0139 3.1451 10.2429 7.9899 9.0809 9.1661 10.2116 11.5960 9.1597 9.4174 19.4493 14.4122 5.6257 5.4534 6.0394 6.2767 6.2763 6.3108 6.3546 6.3652 6.4143 6.4724 6.5027 6.5041 6.4894 6.5236 6.5274 6.5539 6.5783 7.8212 7.8338</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.0404 0.6458 0.0026 0.0142 0.4778 0.3733 0.6321 0.5300 2.4074 2.6295 0.7219 0.4632 0.1155 2.4438 2.1309 0.9451 0.6060 3.0810 0.8252 1.1306 5.8128 6.0790 4.6762 0.8473 14.0112 4.3495 2.0264 3.3903 3.7192 2.1358 3.0693 0.9563 14.3839 7.7040 1.7927 8.5031 14.6691 29.5908 37.2290 1.6548 10.2079 30.9573 19.5974 132.9004 24.8643 12.6645 2.2460 12.6025 47.7713 15.3196 35.1701 96.8071 26.0648 50.9271 77.3678 34.4928 61.3269 47.3277 9.7574 14.6939 27.4620 37.4802 34.7554 36.4480 13.5901 42.4922 6.1024 34.1903 8.5044 162.8469 77.2513 5.6593 6.5127 74.7819 39.3777 0.4991 33.5962 2.0045 2.3701 44.7997 8.3025 51.9471 54.6526 24.5408 4.3496 45.1829 5.7436 0.0723 28.4276 2.1893 2.5770 263.4779 55.4623 10.6727 18.5623 263.3595 22.8719 51.1605 47.7792 38.8152 106.4463 127.3192 94.3862 32.4904 110.0193 0.0464 10.0197 21.4991 26.4382 3.4085 15.6224 12.1548 3.8251 401.6621 335.9311 33.3131 1.2461 97.8004 39.7540 92.3865 14.4263 1.4568 11.1008 29.2975 26.8435 52.8402 48.1404 7.7521 25.7515 22.1665 20.2176 275.6820 157.2469 1.7536 55.6912 9.4579 46.4270 18.5798 12.4778 59.8474 291.5532 169.7990 257.3909 18.7560 10.6368 9.2546 9.5142 0.5881 8.9323 20.7343 12.5703 12.2925 39.0526 0.2233 2.1791 171.8448 82.7823 2.0733 1.0781 7.5181 71.4604 72.1063</array>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.35109999999963</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28,31,33H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,35,31,32,36,34,26,27,33,29,25,21,23,15,20,19,28,18,24,17,14,16,37,30,13,12,10,11,9,2,7,8,5,6,3,4,1/E:(3,4)(7,8)(35,36)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.2,26.2,27.2,30.1,32.1,34.1,35.1,36.1/rA:56SO1O1O1OO1OO1NN2NN2N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s9;s1;;s12;s12;s10s14;s2s9s14;s1;s17;s9;s13;s17;s15;s18s20;s11;s20s21;s19;s19;s24;s24;s5s6s18;s26;s27;s28;s29;s31s32;s33s34;s7s8s28;s14;s21;s11;s22;s22;s22;s23;s25;s26;s27;s29;s33;s31;s32;s34;s35;s36;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
