<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267320</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.07309"
                        y3="1.84659"
                        z3="1.07322"/>
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                        x3="-1.04602"
                        y3="-2.0626"
                        z3="-2.13157"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.72674"
                        y3="-3.12316"
                        z3="0.31053"/>
                  <atom elementType="O"
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                        x3="-4.24382"
                        y3="-2.50017"
                        z3="0.09865"/>
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                        id="a5"
                        x3="-2.49583"
                        y3="-4.54735"
                        z3="1.70353"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.5981"
                        y3="2.68714"
                        z3="-1.30221"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.87622"
                        y3="4.29769"
                        z3="-1.61649"/>
                  <atom elementType="O"
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                        x3="3.91872"
                        y3="-1.91255"
                        z3="2.28722"/>
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                        y3="-1.87288"
                        z3="2.08153"/>
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                        id="a10"
                        x3="5.94515"
                        y3="2.01044"
                        z3="-2.01264"/>
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                        id="a11"
                        x3="6.78638"
                        y3="0.71913"
                        z3="-0.49429"/>
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                        y3="-0.79989"
                        z3="-0.0266"/>
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                        z3="-0.15447"/>
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                        z3="-1.11848"/>
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                        x3="-0.57498"
                        y3="-0.24057"
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                        z3="-0.26189"/>
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                        z3="-1.18042"/>
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                        z3="-1.13829"/>
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                        x3="1.56299"
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                        z3="3.27621"/>
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                        x3="4.32457"
                        y3="-0.21466"
                        z3="0.23916"/>
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                        x3="3.37395"
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                        z3="-1.46678"/>
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                        x3="-5.97865"
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                        z3="-0.76919"/>
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                        z3="-1.52595"/>
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                        z3="-1.41719"/>
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                        y3="-3.76657"
                        z3="1.07802"/>
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                        x3="-0.49229"
                        y3="1.30586"
                        z3="3.39129"/>
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                        x3="0.65787"
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                        z3="2.71035"/>
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                        y3="4.28827"
                        z3="-2.06576"/>
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                        id="a52"
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                        y3="1.92174"
                        z3="2.64787"/>
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                        id="a53"
                        x3="1.32556"
                        y3="3.08419"
                        z3="3.34989"/>
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                        x3="1.8509"
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                        z3="4.28567"/>
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                        x3="3.54957"
                        y3="2.0290"
                        z3="-2.2275"/>
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                        id="a57"
                        x3="-6.17037"
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                        id="a60"
                        x3="-3.06739"
                        y3="-4.02408"
                        z3="2.31059"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a60" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C19H25N5O10S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.29579999999976</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/C19H25N5O10S/c1-3-35-18(22-7-9(2)17(29)21-19(22)30)14(16(28)15(27)13(26)8-25)20-11-5-4-10(23(31)32)6-12(11)24(33)34/h4-7,13-16,18,20-21,25-28H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,34,26,33,29,32,24,23,27,35,22,28,21,17,20,18,30,19,25,12,14,13,16,15,5,4,3,2,7,6,10,11,8,9,1/E:(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,19.3,29.1,30.1,31.1,32.1,33.1,34.1/rA:60SOOOOO1O1O1O1O1O1NNNNNCCCCCC3CC3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s8s9;s10s11;s12;s2s17;s1s13s17;s3s18;s4s20;s12;s5s21;s13;s6s13s14;s1;s24;s15s22;s22;s7s14s27;s26;s28;s29;s27;s16s32s33;s17;s18;s19;s20;s21;s12;s2;s23;s23;s24;s3;s26;s26;s4;s29;s14;s31;s31;s31;s32;s33;s34;s34;s34;s5;/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-4283.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=000267320.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267320</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 28 29 29 31 31 31 32 32 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">19 26 18 42 20 46 21 49 23 60 25 30 15 15 16 16 17 22 41 19 24 25 25 30 51 28 35 18 19 36 20 37 38 21 39 23 40 28 29 43 44 27 45 31 47 48 30 34 32 33 50 52 53 54 35 55 35 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8365 1.8333 1.4181 0.9952 1.4281 1.0081 1.4418 0.9785 1.4343 0.9844 1.2175 1.2096 1.2178 1.2358 1.221 1.2215 1.4749 1.3674 1.0505 1.4766 1.4088 1.4378 1.4062 1.4438 1.0326 1.4483 1.4646 1.5552 1.5552 1.136 1.5495 1.1213 1.1176 1.5491 1.1149 1.5382 1.1155 1.4399 1.4406 1.1103 1.1041 1.357 1.0977 1.5127 1.1042 1.1093 1.4738 1.4896 1.4132 1.3655 1.0997 1.0999 1.0996 1.1007 1.3856 1.1053 1.4307 1.0985 1.101 1.0975 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">19 18 20 21 23 17 17 22 19 19 24 25 25 30 8 8 9 10 10 11 12 12 12 18 18 19 2 2 2 17 17 20 1 1 1 13 13 17 3 3 3 18 18 21 4 4 4 20 20 23 12 12 28 5 5 5 21 21 43 13 13 27 6 6 13 1 1 1 31 31 47 24 24 30 15 15 22 22 22 33 7 7 14 26 26 26 52 52 53 28 28 35 29 29 35 27 27 27 57 57 58 16 16 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">26 42 46 49 60 22 41 41 24 25 25 30 51 51 9 28 28 11 35 35 18 19 36 19 36 36 17 20 37 20 37 37 13 17 38 17 38 38 18 21 39 21 39 39 20 23 40 23 40 40 28 29 29 21 43 44 43 44 44 27 45 45 13 14 14 31 47 48 47 48 48 30 34 34 22 32 32 33 50 50 14 27 27 52 53 54 53 54 54 35 55 55 35 56 56 57 58 59 58 59 59 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">101.9206 110.1613 110.3193 110.8098 110.052 123.2218 116.0014 120.236 121.0738 116.6875 121.7243 125.1736 116.928 117.8829 123.0553 118.8593 118.0719 124.6918 117.6905 117.6177 111.4842 108.7997 109.5024 110.7551 106.76 109.5065 109.7872 110.0377 103.0626 114.3307 108.9063 110.1151 105.3508 107.7971 110.9448 110.8072 110.6145 111.1431 104.4726 110.97 109.518 110.5479 111.9252 109.3395 102.2019 109.7603 109.5999 113.2785 111.364 110.3229 120.4791 121.6281 117.78 111.4686 102.6766 109.6068 111.4653 111.5665 109.7012 121.4103 116.4307 122.1504 120.4092 123.9494 115.603 105.17 110.309 110.5342 111.6063 111.3311 107.9092 121.4896 122.1977 116.3085 122.9203 117.242 119.7815 121.2924 118.7064 119.978 116.8854 128.542 114.5709 112.6002 112.6264 110.7384 107.1859 106.5793 106.7385 120.3394 119.2278 120.4299 120.019 121.5693 118.4117 111.2249 112.4984 111.4496 107.9557 106.3636 107.0434 120.3465 119.1721 120.4733</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">26 26 26 19 19 19 42 42 42 46 46 46 49 49 49 60 60 60 22 22 22 41 41 41 17 17 41 41 24 24 24 25 25 25 19 19 25 25 19 19 24 24 30 30 51 51 25 25 51 51 8 8 9 9 10 10 11 11 12 12 12 19 19 19 36 36 36 12 12 12 18 18 18 36 36 36 2 2 2 17 17 17 37 37 37 3 3 3 18 18 18 39 39 39 4 4 4 20 20 20 40 40 40 12 12 29 29 12 12 28 28 13 13 45 45 1 1 1 47 47 47 48 48 48 24 24 34 34 24 24 24 30 30 30 15 15 22 22 22 22 50 50 28 28 55 55 29 29 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">19 19 19 26 26 26 18 18 18 20 20 20 21 21 21 23 23 23 17 17 17 17 17 17 22 22 22 22 19 19 19 19 19 19 24 24 24 24 25 25 25 25 25 25 25 25 30 30 30 30 28 28 28 28 35 35 35 35 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 27 27 27 27 31 31 31 31 31 31 31 31 31 30 30 30 30 34 34 34 34 34 34 32 32 32 32 33 33 33 33 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">13 17 38 31 47 48 17 20 37 18 21 39 20 23 40 21 43 44 18 19 36 18 19 36 28 29 28 29 1 17 38 1 17 38 27 45 27 45 6 14 6 14 6 13 6 13 7 27 7 27 22 32 22 32 32 33 32 33 2 20 37 2 20 37 2 20 37 1 13 38 1 13 38 1 13 38 3 21 39 3 21 39 3 21 39 4 23 40 4 23 40 4 23 40 5 43 44 5 43 44 5 43 44 15 32 15 32 33 50 33 50 30 34 30 34 52 53 54 52 53 54 52 53 54 7 14 7 14 57 58 59 57 58 59 35 55 35 55 35 56 35 56 16 33 16 33 16 32 16 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">134.7698 -106.8706 15.0334 174.7911 -64.7344 54.5249 73.016 -53.6594 -171.073 176.2592 -64.5889 56.2171 159.4451 -80.0697 41.2396 69.5408 -171.0197 -54.4728 145.9193 -91.6496 28.0048 -42.5152 79.9159 -160.4297 169.0329 -14.915 -2.19 173.8622 -128.1217 115.558 -8.1669 43.7885 -72.5318 163.7433 173.3365 -7.7081 1.8371 -179.2075 8.7576 -173.4074 -179.3888 -1.5539 178.8554 1.1063 -2.6132 179.6377 179.612 -0.8195 1.0934 -179.3382 178.4084 -4.3283 -2.8861 174.3772 -179.8486 -0.8757 0.1857 179.1587 -68.6877 55.5278 179.1571 170.0123 -65.7721 57.8572 50.8649 175.0805 -61.2902 49.7233 164.5211 -72.0579 172.5939 -72.6084 50.8127 -69.9285 44.8692 168.2903 52.9544 -66.4827 171.3688 -71.1273 169.4356 47.2871 165.8953 46.4581 -75.6903 156.4498 38.4425 -86.6065 -88.115 153.8776 28.8286 35.5385 -82.4689 152.4821 -85.147 160.7722 37.7526 28.3709 -85.7099 151.2705 153.9792 39.8984 -83.1212 -12.9908 169.8127 170.8084 -6.3882 -170.935 10.8203 5.2196 -173.0251 -1.5239 179.2418 179.5809 0.3466 -59.8143 61.5338 -179.0302 -179.4297 -58.0815 61.3545 59.924 -178.7279 -59.2919 -179.51 0.9821 -0.2328 -179.7407 77.898 -43.3549 -163.5918 -101.3736 137.3735 17.1365 -174.2314 5.1589 3.1218 -177.4879 -0.6966 179.3325 177.526 -2.4449 -179.4922 1.5483 1.1248 -177.8347 178.2223 -2.8061 -1.8059 177.1657</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">325</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 34980 NPrTT= 178715 LenC2= 27847 LenP2D= 81828.</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= 408 RedAO= T EigKep= 2.85D-04 NBF= 408</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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 26 out of a maximum of 325</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.37078274D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00211031 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="315">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="315">0.00002 -0.00017 -0.00022 0.00004 0.00036 -0.00019 0.00034 0.00008 0.00028 0.00005 0.00006 0.00008 0.00003 0.00003 0.00000 0.00002 -0.00036 -0.00009 -0.00008 0.00021 -0.00005 0.00004 -0.00003 0.00017 -0.00006 0.00051 0.00043 -0.00004 0.00003 -0.00014 0.00002 -0.00003 -0.00006 -0.00010 -0.00013 0.00009 -0.00003 0.00009 -0.00005 -0.00006 -0.00002 0.00007 -0.00002 0.00016 -0.00001 0.00002 -0.00008 0.00008 0.00004 0.00009 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00007 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00020 0.00021 -0.00006 -0.00001 -0.00014 0.00008 0.00049 -0.00049 0.00000 -0.00002 0.00004 0.00011 -0.00006 -0.00005 -0.00004 -0.00009 0.00012 0.00010 -0.00004 -0.00006 -0.00033 -0.00003 0.00009 0.00019 0.00016 -0.00007 -0.00002 0.00000 0.00054 -0.00034 0.00002 -0.00012 0.00025 -0.00012 0.00009 -0.00020 -0.00002 0.00003 -0.00030 0.00023 0.00001 0.00012 -0.00011 0.00005 -0.00002 -0.00022 -0.00036 0.00015 0.00002 0.00039 0.00022 -0.00017 -0.00005 -0.00047 0.00019 0.00012 0.00011 0.00000 0.00007 0.00005 0.00006 -0.00011 -0.00002 0.00012 -0.00010 0.00012 -0.00003 0.00042 -0.00016 -0.00025 -0.00007 -0.00001 0.00005 -0.00004 0.00015 -0.00021 0.00006 0.00003 -0.00007 0.00005 0.00012 -0.00006 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00011 0.00010 0.00000 -0.00005 0.00007 -0.00002 -0.00001 0.00009 0.00009 0.00002 -0.00006 -0.00015 -0.00005 -0.00005 0.00010 -0.00137 -0.00153 -0.00150 0.00035 0.00021 0.00033 0.00176 0.00221 0.00207 -0.00232 -0.00225 -0.00202 0.00295 0.00300 0.00311 0.00064 0.00063 0.00088 0.00099 0.00097 0.00093 -0.00042 -0.00044 -0.00048 -0.00084 -0.00108 0.00058 0.00034 -0.00045 -0.00033 -0.00023 -0.00023 -0.00011 -0.00002 -0.00060 -0.00085 -0.00082 -0.00107 -0.00030 0.00109 -0.00008 0.00131 0.00046 -0.00093 0.00078 -0.00061 0.00095 0.00000 0.00063 -0.00032 0.00128 0.00120 0.00053 0.00045 -0.00011 -0.00009 0.00023 0.00025 0.00143 0.00115 0.00079 0.00157 0.00129 0.00093 0.00147 0.00118 0.00083 -0.00053 -0.00045 -0.00059 -0.00084 -0.00077 -0.00090 -0.00059 -0.00051 -0.00065 -0.00164 -0.00180 -0.00187 -0.00135 -0.00151 -0.00158 -0.00107 -0.00123 -0.00130 0.00150 0.00171 0.00108 0.00135 0.00156 0.00094 0.00131 0.00152 0.00090 -0.00030 -0.00031 -0.00047 -0.00037 -0.00039 -0.00055 0.00003 0.00002 -0.00014 -0.00044 -0.00034 -0.00021 -0.00012 0.00030 -0.00005 0.00008 -0.00027 -0.00020 -0.00037 0.00006 -0.00010 -0.00021 -0.00024 -0.00025 -0.00016 -0.00019 -0.00019 0.00023 0.00020 0.00019 -0.00042 0.00059 -0.00027 0.00074 0.00025 0.00017 0.00023 0.00009 0.00001 0.00007 0.00013 0.00016 0.00005 0.00008 0.00004 -0.00006 0.00038 0.00028 0.00009 0.00007 0.00006 0.00004 -0.00014 -0.00012 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="315">3.60739 3.60660 2.76321 1.88028 2.76865 1.88986 2.80872 1.87111 2.79134 1.87440 2.38829 2.38761 2.43742 2.47873 2.44773 2.44479 2.76885 2.59484 1.96299 2.79865 2.65244 2.67799 2.64187 2.69888 1.93829 2.76525 2.77893 2.95325 2.96681 2.07941 2.91985 2.08564 2.08534 2.93898 2.09681 2.89953 2.09504 2.74484 2.72458 2.08118 2.09444 2.59625 2.06620 2.90100 2.08751 2.08525 2.78244 2.84973 2.66986 2.62696 2.06392 2.08647 2.08695 2.08862 2.64050 2.06488 2.68997 2.06531 2.08826 2.08500 2.08808 1.71523 1.86466 1.88068 1.91765 1.88626 2.17749 2.06653 2.03719 2.10633 2.05540 2.11811 2.23668 2.01519 2.03118 2.12964 2.08322 2.07026 2.16358 2.05397 2.06563 1.94137 1.95634 1.91262 1.92930 1.83860 1.88083 1.93006 1.90532 1.83057 2.02366 1.87144 1.89225 1.92754 1.99496 1.82059 1.93602 1.86342 1.91338 1.84182 1.97865 1.92140 1.94001 1.94123 1.84282 1.80501 1.92714 1.93820 1.95896 1.92947 1.90399 2.13306 2.12232 2.02779 1.93109 1.83401 1.93174 1.92878 1.93509 1.90051 2.15843 2.01094 2.11364 2.14541 2.14812 1.98966 1.89331 1.88703 1.88118 1.94343 1.94203 1.91484 2.07180 2.15282 2.05856 2.13694 2.02194 2.12408 2.12818 2.08557 2.06895 2.09888 2.19276 1.99153 1.94062 1.94571 1.91703 1.88936 1.88316 1.88598 2.08286 2.08965 2.11066 2.09130 2.11291 2.07889 1.93112 1.94579 1.93159 1.89707 1.85404 1.90152 2.08315 2.08914 2.11078 2.32860 -1.75704 0.33228 3.10972 -1.06372 1.00506 1.35505 -0.89132 -2.91603 3.14008 -1.01598 1.04372 2.74854 -1.43561 0.67877 1.03429 3.11638 -1.11787 2.42902 -1.68422 0.40312 -0.64280 1.52714 -2.66871 -3.13016 0.00458 -0.05727 3.07747 -1.99884 2.05403 -0.02979 1.05606 -1.17425 3.02512 3.06374 -0.09754 0.01198 3.13389 0.06909 -3.07247 3.12337 -0.01819 -3.12246 0.01910 0.00080 -3.14082 3.13537 -0.01160 0.01225 -3.13472 -3.12631 -0.00742 0.00335 3.12225 -3.13792 -0.01259 0.00479 3.13012 -1.14795 1.03272 -3.13431 2.95010 -1.15242 0.96374 0.92296 3.10364 -1.06340 0.80631 2.99942 -1.23016 2.98295 -1.10712 0.94648 -1.29955 0.89356 2.94716 0.94216 -1.20972 3.02542 -1.25114 2.88017 0.83212 2.92706 0.77518 -1.27286 2.48403 0.40684 -1.72334 -1.72781 2.47818 0.34800 0.37926 -1.69793 2.45507 -1.18263 3.07661 0.96759 0.82133 -1.20261 2.97155 2.96594 0.94200 -1.16702 -0.08032 3.08529 3.06777 -0.04981 -3.08155 0.09419 0.05359 -3.05386 -0.00355 3.13357 -3.12435 0.01278 -1.05057 1.05955 -3.13372 -3.12508 -1.01497 1.07495 1.01593 3.12605 -1.06722 3.13862 0.00274 0.00125 -3.13463 2.07997 -0.03346 -2.15288 -1.06605 3.10370 0.98428 -3.10575 0.03055 0.01332 -3.13356 -0.02097 3.13453 3.08680 -0.04089 -3.13567 0.02240 0.01128 -3.11384 3.13920 -0.01892 -0.01602 3.10904</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000152 0.000029 0.009795 0.002110</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">-9.252163e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 28 29 29 31 31 31 32 32 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">19 26 18 42 20 46 21 49 23 60 25 30 15 15 16 16 17 22 41 19 24 25 25 30 51 28 35 18 19 36 20 37 38 21 39 23 40 28 29 43 44 27 45 31 47 48 30 34 32 33 50 52 53 54 35 55 35 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.9089 1.9086 1.4623 0.995 1.4649 1.0002 1.4861 0.9901 1.477 0.9919 1.2638 1.2634 1.2898 1.3117 1.2953 1.2937 1.4654 1.3732 1.0388 1.4809 1.4036 1.4171 1.398 1.4281 1.0257 1.463 1.4703 1.5628 1.57 1.1005 1.5451 1.1037 1.1035 1.5553 1.1096 1.5343 1.1087 1.4525 1.4418 1.1013 1.1083 1.3738 1.0934 1.5351 1.1047 1.1035 1.4724 1.508 1.4128 1.3901 1.0922 1.1041 1.1044 1.1052 1.3973 1.0927 1.4235 1.0929 1.105 1.1033 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">19 18 20 21 23 17 17 22 19 19 24 25 25 30 8 8 9 10 10 11 12 12 12 18 18 19 2 2 2 17 17 20 1 1 1 13 13 17 3 3 3 18 18 21 4 4 4 20 20 23 12 12 28 5 5 5 21 21 43 13 13 27 6 6 13 1 1 1 31 31 47 24 24 30 15 15 22 22 22 33 7 7 14 26 26 26 52 52 53 28 28 35 29 29 35 27 27 27 57 57 58 16 16 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">26 42 46 49 60 22 41 41 24 25 25 30 51 51 9 28 28 11 35 35 18 19 36 19 36 36 17 20 37 20 37 37 13 17 38 17 38 38 18 21 39 21 39 39 20 23 40 23 40 40 28 29 29 21 43 44 43 44 44 27 45 45 13 14 14 31 47 48 47 48 48 30 34 34 22 32 32 33 50 50 14 27 27 52 53 54 53 54 54 35 55 55 35 56 56 57 58 59 58 59 59 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">98.2641 106.8255 107.7587 109.8738 108.0829 124.7563 118.3755 116.7508 120.6842 117.7668 121.3561 128.1459 115.4654 116.3808 122.0217 119.3649 118.6102 123.9579 117.6864 118.3556 111.2516 112.0916 109.5799 110.5301 105.3349 107.7673 110.5851 109.167 104.8533 115.9661 107.224 108.4247 110.4261 114.3096 104.307 110.9372 106.7676 109.6271 105.5457 113.355 110.0872 111.1475 111.2311 105.5825 103.4203 110.4299 111.0713 112.232 110.5492 109.0681 122.203 121.6097 116.1863 110.67 105.0701 110.6736 110.5052 110.8721 108.8871 123.6665 115.2153 121.1087 122.9238 123.0713 114.0049 108.4716 108.1202 107.7595 111.3598 111.2844 109.7162 118.7063 123.3445 117.9488 122.4292 115.8607 121.6971 121.9337 119.4988 118.5389 120.25 125.6393 114.1102 111.1902 111.4826 109.8383 108.2528 107.8945 108.0577 119.3451 119.7223 120.9318 119.8256 121.0565 119.1131 110.6456 111.4805 110.6671 108.6928 106.232 108.9577 119.3584 119.702 120.9328</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">26 26 26 19 19 19 42 42 42 46 46 46 49 49 49 60 60 60 22 22 22 41 41 41 17 17 41 41 24 24 24 25 25 25 19 19 25 25 19 19 24 24 30 30 51 51 25 25 51 51 8 8 9 9 10 10 11 11 12 12 12 19 19 19 36 36 36 12 12 12 18 18 18 36 36 36 2 2 2 17 17 17 37 37 37 3 3 3 18 18 18 39 39 39 4 4 4 20 20 20 40 40 40 12 12 29 29 12 12 28 28 13 13 45 45 1 1 1 47 47 47 48 48 48 24 24 34 34 24 24 24 30 30 30 15 15 22 22 22 22 50 50 28 28 55 55 29 29 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">19 19 19 26 26 26 18 18 18 20 20 20 21 21 21 23 23 23 17 17 17 17 17 17 22 22 22 22 19 19 19 19 19 19 24 24 24 24 25 25 25 25 25 25 25 25 30 30 30 30 28 28 28 28 35 35 35 35 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 27 27 27 27 31 31 31 31 31 31 31 31 31 30 30 30 30 34 34 34 34 34 34 32 32 32 32 33 33 33 33 35 35 35 35 35 35 35</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.07309"
                                 y3="1.846591"
                                 z3="1.073218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.046021"
                                 y3="-2.062599"
                                 z3="-2.131565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.726739"
                                 y3="-3.123157"
                                 z3="0.310532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.243818"
                                 y3="-2.500169"
                                 z3="0.098649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.495831"
                                 y3="-4.547354"
                                 z3="1.703527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.598095"
                                 y3="2.687136"
                                 z3="-1.302207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.876215"
                                 y3="4.297687"
                                 z3="-1.61649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.91872"
                                 y3="-1.91255"
                                 z3="2.28722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.772053"
                                 y3="-1.872879"
                                 z3="2.08153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.945145"
                                 y3="2.010436"
                                 z3="-2.012642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.786381"
                                 y3="0.719125"
                                 z3="-0.494293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.66868"
                                 y3="-0.79989"
                                 z3="-0.026604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.250355"
                                 y3="1.558091"
                                 z3="-0.154465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.757619"
                                 y3="3.513417"
                                 z3="-1.462718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.906937"
                                 y3="-1.548752"
                                 z3="1.715304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="5.845436"
                                 y3="1.18501"
                                 z3="-1.118478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.574981"
                                 y3="-0.240574"
                                 z3="-0.588519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.564154"
                                 y3="-1.363451"
                                 z3="-1.01189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.225173"
                                 y3="0.69705"
                                 z3="0.468306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.919345"
                                 y3="-2.361224"
                                 z3="0.119207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.096589"
                                 y3="-3.27239"
                                 z3="-0.30936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.894237"
                                 y3="-0.216204"
                                 z3="-0.191633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.10413"
                                 y3="-4.633328"
                                 z3="0.407466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.608251"
                                 y3="1.447743"
                                 z3="0.204259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.775195"
                                 y3="2.621045"
                                 z3="-0.998097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.402896"
                                 y3="1.19436"
                                 z3="2.754542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.536106"
                                 y3="2.321329"
                                 z3="-0.261893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.028753"
                                 y3="-0.672219"
                                 z3="0.568851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.116387"
                                 y3="0.807669"
                                 z3="-1.180423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.162871"
                                 y3="3.445866"
                                 z3="-1.138289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.562992"
                                 y3="2.013062"
                                 z3="3.276205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.324568"
                                 y3="-0.214662"
                                 z3="0.239158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.373953"
                                 y3="1.256222"
                                 z3="-1.46678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.97865"
                                 y3="2.211267"
                                 z3="0.092704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.501636"
                                 y3="0.718991"
                                 z3="-0.769187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.333762"
                                 y3="0.354094"
                                 z3="-1.525951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.49727"
                                 y3="-0.891845"
                                 z3="-1.417192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.663932"
                                 y3="0.110261"
                                 z3="1.312188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.18352"
                                 y3="-1.838347"
                                 z3="1.067814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.116882"
                                 y3="-3.416897"
                                 z3="-1.415301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.552853"
                                 y3="-1.609704"
                                 z3="0.632511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.286444"
                                 y3="-2.642061"
                                 z3="-1.852684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.460327"
                                 y3="-5.371492"
                                 z3="-0.115368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.12792"
                                 y3="-5.0352"
                                 z3="0.504615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.87314"
                                 y3="0.610498"
                                 z3="0.862932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.841746"
                                 y3="-3.766569"
                                 z3="1.078017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.492289"
                                 y3="1.305864"
                                 z3="3.391285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.657866"
                                 y3="0.115659"
                                 z3="2.710352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.044906"
                                 y3="-2.78556"
                                 z3="-0.385268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.246553"
                                 y3="1.249697"
                                 z3="-1.687708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.437935"
                                 y3="4.288268"
                                 z3="-2.065756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.461166"
                                 y3="1.921738"
                                 z3="2.647869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.325559"
                                 y3="3.084189"
                                 z3="3.349885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.850901"
                                 y3="1.682017"
                                 z3="4.285669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.193258"
                                 y3="-0.602622"
                                 z3="0.801698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.549569"
                                 y3="2.028999"
                                 z3="-2.227502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.17037"
                                 y3="2.595659"
                                 z3="1.106449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.344397"
                                 y3="1.177477"
                                 z3="0.04807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.609427"
                                 y3="2.80776"
                                 z3="-0.590864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.067387"
                                 y3="-4.024078"
                                 z3="2.310591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a60" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a51" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C19H25N5O10S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.29579999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25N5O10S/c1-3-35-18(22-7-9(2)17(29)21-19(22)30)14(16(28)15(27)13(26)8-25)20-11-5-4-10(23(31)32)6-12(11)24(33)34/h4-7,13-16,18,20-21,25-28H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,34,26,33,29,32,24,23,27,35,22,28,21,17,20,18,30,19,25,12,14,13,16,15,5,4,3,2,7,6,10,11,8,9,1/E:(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,19.3,29.1,30.1,31.1,32.1,33.1,34.1/rA:60SOOOOO1O1O1O1O1O1NNNNNCCCCCC3CC3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s8s9;s10s11;s12;s2s17;s1s13s17;s3s18;s4s20;s12;s5s21;s13;s6s13s14;s1;s24;s15s22;s22;s7s14s27;s26;s28;s29;s27;s16s32s33;s17;s18;s19;s20;s21;s12;s2;s23;s23;s24;s3;s26;s26;s4;s29;s14;s31;s31;s31;s32;s33;s34;s34;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1363771 0.0773999 0.0587713</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-18.79184 -18.78417 -18.78263 -18.77898 -18.77391 -18.76271 -14.22552 -14.21017 -14.08799 -14.06445 -14.04325 -10.06591 -10.03075 -10.00264 -9.99473 -9.99019 -9.98859 -9.98500 -9.98448 -9.98297 -9.97442 -9.97160 -9.96000 -9.94240 -9.94125 -9.93336 -9.92557 -9.92546 -9.90818 -9.89546 -7.68792 -5.71154 -5.70591 -5.69620 -1.17427 -1.16074 -1.02995 -1.00324 -1.00259 -1.00157 -0.98975 -0.98034 -0.97908 -0.95439 -0.92427 -0.89703 -0.86966 -0.82286 -0.78223 -0.76697 -0.75188 -0.74325 -0.73021 -0.71644 -0.69156 -0.66408 -0.66120 -0.65850 -0.63751 -0.62908 -0.61916 -0.60369 -0.57946 -0.57658 -0.55555 -0.55040 -0.54071 -0.53240 -0.53016 -0.51268 -0.51100 -0.50699 -0.50668 -0.49184 -0.48980 -0.48335 -0.47993 -0.47748 -0.47481 -0.47210 -0.46039 -0.45461 -0.44801 -0.43857 -0.43363 -0.43004 -0.42214 -0.41772 -0.41643 -0.41397 -0.41166 -0.40613 -0.39855 -0.39837 -0.39117 -0.38648 -0.38349 -0.37433 -0.37286 -0.36838 -0.36456 -0.35182 -0.35003 -0.34839 -0.33863 -0.33636 -0.32267 -0.32208 -0.32012 -0.31543 -0.30437 -0.30024 -0.29163 -0.28795 -0.27895 -0.26856 -0.26745 -0.26641 -0.26476 -0.25975 -0.25601 -0.25205 -0.25039 -0.24637 -0.24525 -0.23445 -0.23049 -0.22536 -0.20941 -0.19747</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="273">-0.12444 -0.10841 -0.09024 -0.05152 -0.04613 -0.02704 -0.01254 -0.00436 -0.00281 0.02371 0.03298 0.03816 0.04642 0.04990 0.06019 0.06590 0.06992 0.07211 0.07988 0.08191 0.08819 0.08990 0.09239 0.09471 0.10011 0.10044 0.10804 0.11419 0.11816 0.11910 0.12749 0.13412 0.13462 0.13596 0.14246 0.14544 0.15000 0.15888 0.16023 0.16130 0.16261 0.16723 0.16933 0.17432 0.17678 0.17897 0.17993 0.18646 0.18656 0.19164 0.19400 0.19950 0.20080 0.21056 0.21498 0.21933 0.22991 0.23431 0.23645 0.24256 0.24497 0.25100 0.25935 0.26045 0.26550 0.26732 0.27375 0.27737 0.28209 0.28675 0.29063 0.29393 0.29704 0.30034 0.30156 0.30591 0.31081 0.31708 0.32037 0.32404 0.32674 0.32810 0.33390 0.33671 0.34234 0.34818 0.35423 0.35679 0.36522 0.36968 0.37180 0.37282 0.37844 0.38430 0.38934 0.39555 0.39691 0.40604 0.41204 0.41289 0.41828 0.43037 0.44106 0.44425 0.45156 0.46119 0.46493 0.46778 0.47481 0.47999 0.48593 0.49043 0.49860 0.50668 0.51628 0.52106 0.52426 0.53011 0.53533 0.54222 0.54830 0.55792 0.56030 0.56941 0.57351 0.58164 0.58393 0.58772 0.60059 0.60536 0.60867 0.61411 0.62534 0.63015 0.64125 0.64562 0.65692 0.65917 0.67273 0.67615 0.67985 0.68444 0.68853 0.70188 0.70677 0.70773 0.71671 0.72927 0.74377 0.74560 0.75608 0.76296 0.77197 0.77847 0.78745 0.79041 0.80249 0.80904 0.81726 0.82289 0.82916 0.83379 0.83779 0.84566 0.85366 0.85771 0.86143 0.86736 0.88325 0.88544 0.89816 0.90118 0.90422 0.91473 0.91867 0.91959 0.93283 0.93890 0.95472 0.96708 0.97194 0.98597 0.99135 1.00408 1.01074 1.01677 1.02599 1.03333 1.04344 1.04689 1.05777 1.06326 1.06723 1.08110 1.08432 1.09069 1.10299 1.11490 1.11851 1.12562 1.13442 1.13780 1.15284 1.17350 1.18735 1.19515 1.21811 1.24180 1.24706 1.25827 1.27785 1.29028 1.32041 1.32579 1.33359 1.34209 1.37248 1.39369 1.40903 1.41263 1.44933 1.50808 1.54526 1.57074 1.60360 1.62469 1.64140 1.68842 1.69030 1.74412 1.77983 1.80412 1.83674 1.85741 5.20788 5.25927 5.39474 7.52271 22.27112 22.31311 22.39488 22.41432 22.48666 22.52760 22.53570 22.54968 22.56053 22.57255 22.59765 22.61061 22.62298 22.64358 22.65318 22.66583 22.70457 22.71665 22.77014 31.33609 31.36294 31.44709 31.48551 31.56576 41.43714 41.46154 41.47891 41.48384 41.52205 41.53911 41.54510 41.55938 41.59456 41.61915 191.78664</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="408">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.384467"
                                 y3="3.119161"
                                 z3="-1.356537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.285949"
                                 y3="2.11609"
                                 z3="3.766661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.533918"
                                 y3="-0.439755"
                                 z3="0.010164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.57413"
                                 y3="1.298858"
                                 z3="-1.431918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.02789"
                                 y3="2.024882"
                                 z3="0.263686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.699711"
                                 y3="0.627475"
                                 z3="-0.876364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.204284"
                                 y3="0.414801"
                                 z3="-1.471075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.345167"
                                 y3="-0.731575"
                                 z3="-1.372678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.548714"
                                 y3="0.355716"
                                 z3="1.301574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.221976"
                                 y3="-1.616171"
                                 z3="1.076946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.278717"
                                 y3="-3.003379"
                                 z3="-1.356824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.70025"
                                 y3="-1.551944"
                                 z3="0.609796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.256035"
                                 y3="-2.657032"
                                 z3="-1.670956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.356259"
                                 y3="-5.011002"
                                 z3="-0.253215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.117782"
                                 y3="-4.93903"
                                 z3="0.098221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.681014"
                                 y3="0.757938"
                                 z3="1.071023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.026607"
                                 y3="-3.660678"
                                 z3="1.205192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.703468"
                                 y3="1.262178"
                                 z3="3.413115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.658339"
                                 y3="0.275684"
                                 z3="2.75534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.142165"
                                 y3="-2.434211"
                                 z3="-0.103098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.44092"
                                 y3="1.439946"
                                 z3="-1.505481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.820141"
                                 y3="3.844054"
                                 z3="-2.548498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.272586"
                                 y3="2.167137"
                                 z3="3.273725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.927403"
                                 y3="3.147675"
                                 z3="3.930597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.424144"
                                 y3="1.640347"
                                 z3="4.75466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.397647"
                                 y3="-0.938499"
                                 z3="0.456572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.737937"
                                 y3="2.149544"
                                 z3="-2.098251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.404827"
                                 y3="2.986028"
                                 z3="0.657701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.087237"
                                 y3="1.267187"
                                 z3="1.063488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.711979"
                                 y3="1.737074"
                                 z3="-0.554921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.442071"
                                 y3="-3.945814"
                                 z3="2.196462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a60" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a51" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C19H25N5O10S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.29579999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25N5O10S/c1-3-35-18(22-7-9(2)17(29)21-19(22)30)14(16(28)15(27)13(26)8-25)20-11-5-4-10(23(31)32)6-12(11)24(33)34/h4-7,13-16,18,20-21,25-28H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,34,26,33,29,32,24,23,27,35,22,28,21,17,20,18,30,19,25,12,14,13,16,15,5,4,3,2,7,6,10,11,8,9,1/E:(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,19.3,29.1,30.1,31.1,32.1,33.1,34.1/rA:60SOOOOO1O1O1O1O1O1NNNNNCCCCCC3CC3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s8s9;s10s11;s12;s2s17;s1s13s17;s3s18;s4s20;s12;s5s21;s13;s6s13s14;s1;s24;s15s22;s22;s7s14s27;s26;s28;s29;s27;s16s32s33;s17;s18;s19;s20;s21;s12;s2;s23;s23;s24;s3;s26;s26;s4;s29;s14;s31;s31;s31;s32;s33;s34;s34;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1377854 0.0716279 0.0563915</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= 370 370 370 372 372 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 34980 NPrTT= 178715 LenC2= 27558 LenP2D= 80679.</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= 408 RedAO= T EigKep= 3.03D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 372 372 375 375 375 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2159.74121840874</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.83978827009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.901430138651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.75130903799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.088479232099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2159.68607283820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.934763800212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.53332548006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.847252641855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.52720478707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006120692993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.58628661707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059081830008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.66777394477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081487327692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67053119226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002757247497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67135908666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000827894398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166610514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307018474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67168466104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018555909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67169514410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010483052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67161696208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078182015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67165751404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040551958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67162762183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029892209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166145176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033829927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166338003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001928272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166354703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166355624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166355690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166355722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166355736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.67166355730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-2160.67166356</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.153876030765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.372506806161e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.083858404061e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      522958 IEndB=      522958 NGot=   402653184 MDV=   402313739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402313739 LenY=   402146834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.78202132e+00 -2.09262129e+00 8.97334224e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012716248 0.024706398 0.012946510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010228353 -0.017545061 -0.023940225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026782097 -0.017485831 0.010677927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016280824 0.017872141 0.011736943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009687608 0.000255467 0.026535940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058080592 0.009431225 -0.025404710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056702730 0.050747916 -0.025672656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083556819 -0.028386936 0.046209531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085983701 -0.028249843 0.028009805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005891095 0.067100129 -0.072927141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075321382 -0.038300832 0.050778576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014861692 -0.005108879 -0.003421350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021083983 0.001059375 0.001507057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003713790 -0.016120235 0.013660312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003590442 0.039615331 -0.058328371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064362985 -0.024853668 0.020037589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001473667 -0.003224855 -0.010295901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011336138 0.014600501 0.006111622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001434387 0.003471400 -0.011556320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006828983 0.000483771 -0.005864208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204971 -0.002246994 -0.006911269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002672353 -0.009926273 0.001467268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009084188 -0.010031711 -0.018547110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020618921 -0.003535628 -0.003513058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059163157 -0.008408462 0.007285385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004102047 -0.016194894 0.013567799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011211642 0.010258588 -0.006460276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007360716 0.015610951 -0.018555728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019835427 -0.004764096 0.001278323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058168515 -0.040394490 0.017492289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011702499 0.004410359 0.012949454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010526210 -0.009236901 0.012704381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021266660 0.008225666 -0.006866282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016039930 0.001828000 0.001889040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018262142 0.002362253 -0.004546333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007511362 -0.011375755 0.018306709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007069439 -0.001926383 0.009667420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002639328 0.008705244 -0.006544914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006275429 -0.001688599 -0.004864672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005741935 -0.000790864 0.003912639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004925992 0.010639401 -0.009294949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088156 0.002320770 0.002530246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005945254 0.003536485 -0.002339361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003009325 -0.000548720 -0.005380891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480231 0.001360630 -0.002318989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004563771 0.005021269 -0.006984397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000492007 0.001284767 0.000886276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024138 0.003761124 -0.000313625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008166418 -0.001723999 -0.003985649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342413 -0.001069573 0.002509238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002533480 -0.005280419 0.003755506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001493898 -0.001472549 -0.003576837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002571046 0.003344375 -0.000971255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000253533 -0.001522014 0.003358690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005794506 0.003190074 -0.003565336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916544 -0.002343936 0.002417781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001797606 0.000935345 0.003481090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350192 -0.004839869 0.001242488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003067389 0.000581891 -0.000201566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001835853 0.001877421 0.004239544</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085983701</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021233490</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">-2160.74125920269</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129864462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039441928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74128637146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012273158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129915964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012788179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129987780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000718163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129990882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129994243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129995019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129995035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129995055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74129995045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000100</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">-2160.74129995</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.151898081618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.354096288888e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.992717904018e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      522958 IEndB=      522958 NGot=   402653184 MDV=   402313739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402313739 LenY=   402146834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="408">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="408">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="408">-88.099354 -18.814760 -18.808169 -18.803493 -18.802569 -18.796329 -18.790999 -18.790558 -18.786189 -18.776625 -18.765403 -14.215635 -14.203087 -14.101052 -14.075532 -14.053511 -10.072883 -10.036443 -10.013049 -10.004519 -9.996939 -9.994086 -9.992669 -9.991699 -9.987447 -9.985627 -9.980967 -9.974180 -9.954264 -9.949679 -9.946041 -9.943655 -9.934630 -9.919306 -9.908887 -7.699872 -5.723515 -5.718767 -5.708424 -1.110674 -1.099549 -1.014432 -0.991515 -0.976092 -0.973045 -0.965937 -0.954594 -0.948599 -0.943956 -0.929450 -0.901983 -0.878257 -0.826710 -0.782409 -0.767555 -0.754831 -0.746406 -0.735034 -0.721050 -0.695611 -0.674253 -0.667110 -0.662217 -0.644520 -0.639041 -0.628917 -0.607406 -0.586235 -0.577310 -0.561411 -0.554471 -0.549775 -0.541676 -0.529549 -0.515082 -0.513232 -0.504077 -0.492578 -0.484623 -0.483253 -0.474865 -0.472786 -0.470885 -0.469098 -0.461288 -0.460598 -0.453580 -0.448793 -0.438423 -0.434899 -0.430870 -0.425542 -0.422537 -0.421163 -0.415895 -0.411121 -0.405271 -0.402008 -0.396816 -0.394002 -0.387902 -0.385800 -0.378283 -0.372978 -0.371226 -0.366658 -0.359755 -0.356879 -0.351041 -0.346272 -0.339953 -0.333250 -0.331764 -0.329128 -0.320263 -0.312548 -0.302364 -0.295989 -0.288201 -0.273175 -0.268711 -0.267813 -0.266637 -0.264574 -0.263707 -0.259911 -0.257699 -0.252202 -0.249598 -0.243580 -0.234840 -0.234334 -0.229914 -0.219771 -0.210046 -0.141905 -0.127915 -0.098547 -0.066131 -0.058112 -0.037833 -0.028139 -0.016253 -0.011076 -0.001425 0.020599 0.025446 0.036766 0.039196 0.043675 0.056857 0.061011 0.068976 0.071154 0.074579 0.077532 0.081175 0.082886 0.086509 0.090096 0.092584 0.098513 0.100298 0.111132 0.111715 0.115532 0.122030 0.124638 0.127486 0.133082 0.138153 0.140080 0.142917 0.147515 0.149527 0.151587 0.153136 0.157347 0.157664 0.159526 0.164466 0.165056 0.166812 0.172282 0.174991 0.175899 0.183050 0.189142 0.192687 0.197872 0.208479 0.216753 0.218721 0.225465 0.229923 0.233747 0.235746 0.239006 0.250601 0.254717 0.259297 0.261524 0.262115 0.272709 0.277369 0.279783 0.283128 0.284877 0.288499 0.291753 0.293232 0.300860 0.304096 0.308978 0.310542 0.313910 0.320895 0.323338 0.325870 0.332669 0.337047 0.338193 0.346967 0.350853 0.356696 0.359182 0.366496 0.368736 0.372544 0.376626 0.381078 0.382218 0.387842 0.396548 0.400366 0.406517 0.415758 0.426539 0.431884 0.439790 0.441217 0.449362 0.451799 0.454910 0.462022 0.472729 0.474950 0.482428 0.492350 0.494808 0.500711 0.505753 0.519584 0.520607 0.525244 0.537882 0.542893 0.550895 0.553175 0.557162 0.562103 0.570149 0.577317 0.585431 0.592030 0.598389 0.610102 0.611979 0.620013 0.630190 0.634806 0.636421 0.650713 0.663223 0.668288 0.671349 0.677017 0.683246 0.686742 0.698701 0.706602 0.714365 0.720279 0.730201 0.734878 0.735133 0.756066 0.763916 0.772978 0.778284 0.785914 0.793860 0.802050 0.804325 0.813850 0.820693 0.825548 0.834627 0.842578 0.846669 0.851157 0.860338 0.866074 0.870776 0.875621 0.882753 0.892176 0.894919 0.900873 0.911887 0.919967 0.925639 0.931302 0.940393 0.953661 0.959680 0.967329 0.979909 0.985044 0.993657 1.002890 1.015619 1.018624 1.031363 1.040919 1.052167 1.054263 1.058048 1.066320 1.069378 1.079433 1.082395 1.091542 1.095768 1.104775 1.111534 1.121545 1.141963 1.144734 1.165588 1.182398 1.189678 1.222564 1.245753 1.256297 1.260435 1.284100 1.303842 1.330808 1.337051 1.341888 1.362681 1.380297 1.410326 1.418341 1.445195 1.499560 1.519239 1.540426 1.584834 1.605540 1.619236 1.661406 1.688761 1.727138 1.745304 1.760678 1.780888 1.836193 5.163702 5.199902 5.302715 7.454584 22.249126 22.298112 22.378377 22.403946 22.470442 22.505837 22.520825 22.541440 22.547243 22.562314 22.589759 22.595144 22.610667 22.623673 22.633566 22.656766 22.693577 22.696022 22.750667 31.336999 31.363318 31.435662 31.469935 31.554260 41.428588 41.448159 41.454995 41.459096 41.513482 41.519928 41.536519 41.547874 41.553037 41.577467 191.702683</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="408">121.096110 29.118891 29.118983 29.116754 29.116725 29.117583 29.116888 29.116912 29.117708 29.116944 29.117308 22.046977 22.046842 22.044707 22.043395 22.043906 15.958269 15.956627 15.958883 15.956324 15.958687 15.958280 15.954708 15.957696 15.953712 15.958432 15.956840 15.953671 15.954473 15.952599 15.958099 15.953763 15.953420 15.956272 15.957286 18.393429 17.453239 17.460447 17.473836 2.475492 2.488276 2.242221 2.345655 2.538230 2.483578 2.614414 2.778664 2.652144 2.813645 2.201396 1.922489 2.176768 1.668612 1.686909 1.875900 1.804210 1.730873 1.739107 1.708855 1.645204 1.642950 1.712081 2.050282 1.590102 1.855094 1.884504 1.645509 1.684771 1.652424 1.594607 1.572847 2.002291 1.594938 1.477813 1.568637 1.754497 1.581813 1.799207 1.994944 1.482621 1.630301 1.620246 1.731474 1.835637 1.764222 1.706574 1.601808 1.539792 1.951288 1.784441 1.671342 1.145465 1.559396 1.358744 1.423272 1.843211 1.944561 1.554868 1.259885 1.595852 1.607405 1.896577 1.716912 1.365690 1.546102 1.391827 1.495314 1.316774 1.892219 1.564411 1.674508 1.180539 1.991965 1.560882 2.208709 1.698932 1.741897 1.781885 2.260160 2.119879 1.783052 2.178229 2.202118 2.344173 2.356687 2.279488 2.357646 2.263531 2.394243 2.571657 1.885213 2.331417 2.583221 1.819679 1.883519 2.480626 2.444963 1.872569 2.172871 1.716259 2.042114 1.999797 1.607774 1.878065 2.065334 1.621695 1.576496 2.115266 2.123409 2.489696 1.699728 1.750050 1.624107 1.803017 2.263829 1.553521 2.394335 1.851032 1.734980 1.746480 1.516690 1.838007 1.512194 1.767111 1.858961 1.794453 2.019756 1.663727 1.759520 1.810028 1.679547 1.751493 1.442323 1.658603 2.348880 2.070278 1.216769 1.832952 1.534308 1.629882 1.749527 1.741986 1.367082 1.685405 1.747954 1.519371 2.076950 1.697845 2.243300 2.084288 1.560907 1.582528 2.340693 1.588394 1.907231 1.555360 1.736089 1.719417 1.738313 1.821124 1.561294 1.464033 1.515988 1.818226 2.097108 2.107324 1.654886 1.798277 1.639299 2.155873 1.647692 1.872436 1.705031 1.728427 1.852670 1.895948 1.887932 1.734189 1.897239 2.068393 2.402410 1.679005 2.342367 1.924482 1.887127 2.072940 2.549364 1.843050 1.910915 2.044427 1.695413 2.004287 2.305952 2.365482 2.021969 2.068775 2.383525 2.108916 2.223811 2.113537 2.671759 2.244953 2.107821 2.211084 2.187706 2.090733 2.706070 2.223446 2.288261 2.333739 2.281116 2.288287 2.482536 2.365129 2.256775 2.647196 2.145407 2.422652 2.526732 2.210585 2.485812 2.341490 2.309140 2.805995 2.503261 2.379384 2.166089 2.464097 2.467317 2.403057 2.396552 2.359898 2.482836 2.180792 2.443236 2.484440 2.547303 2.521846 2.344527 2.543185 2.508963 2.517754 2.469081 2.546485 2.472954 2.456726 2.522348 2.622851 2.704132 2.555255 2.739941 2.607949 2.690656 2.777865 2.787551 2.669948 2.538206 2.746219 2.754582 2.736869 2.873767 2.724925 2.775325 2.814831 2.568632 2.947640 2.944753 3.063364 2.966773 2.626256 2.839892 2.785978 2.846045 2.828302 2.769884 2.878704 2.719874 2.885082 2.934988 2.870570 2.887262 2.935261 2.932258 2.740803 2.966789 2.740082 2.608559 2.707532 2.851553 2.695598 2.776645 2.801220 2.845943 2.811795 2.882552 2.880441 2.970035 2.816316 2.892220 2.883357 2.897414 3.025608 2.814092 2.999843 2.760555 2.927463 2.974369 3.210979 3.131799 3.288035 3.176898 3.306165 3.542752 3.871082 3.523246 3.359281 3.876911 3.335152 4.539325 4.626848 4.705013 4.376108 4.904657 5.165985 5.210457 5.260823 4.935042 5.285824 5.136556 13.879518 13.837957 13.865706 29.757147 57.411656 57.403227 57.399294 57.417141 57.410219 57.407177 57.395351 57.410485 57.403490 57.402933 57.389519 57.389395 57.386002 57.392329 57.397980 57.385299 57.396707 57.400948 57.384917 80.066265 80.066589 80.074458 80.074263 80.069818 105.852762 105.848727 105.851324 105.851238 105.845907 105.845214 105.842871 105.842466 105.838854 105.836959 495.264201</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.151898081618D+03</scalar>
               </module>
            </module>
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                  <scalar dataType="xsd:string">PT35977.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 19:21:28 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <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="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">S O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        id="a22"
                        x3="2.0514236"
                        y3="-0.24722982"
                        z3="-0.23928731"/>
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                        id="a23"
                        x3="-3.14300541"
                        y3="-4.43751759"
                        z3="0.26166939"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.54973736"
                        y3="1.47926724"
                        z3="0.25987552"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.92049207"
                        y3="2.50093412"
                        z3="-1.27317611"/>
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                        id="a26"
                        x3="0.28953573"
                        y3="1.30079586"
                        z3="2.93068254"/>
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                        id="a27"
                        x3="-4.61808689"
                        y3="2.17684629"
                        z3="-0.24948814"/>
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                        id="a28"
                        x3="3.22921147"
                        y3="-0.87270433"
                        z3="0.33624091"/>
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                        id="a29"
                        x3="2.2892877"
                        y3="0.87760731"
                        z3="-1.10933764"/>
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                        id="a30"
                        x3="-4.38446664"
                        y3="3.11916086"
                        z3="-1.35653732"/>
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                        id="a31"
                        x3="1.28594902"
                        y3="2.11608976"
                        z3="3.76666123"/>
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                        id="a32"
                        x3="4.53391843"
                        y3="-0.43975549"
                        z3="0.01016403"/>
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                        id="a33"
                        x3="3.57412972"
                        y3="1.29885767"
                        z3="-1.43191789"/>
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                        id="a34"
                        x3="-6.02788998"
                        y3="2.02488225"
                        z3="0.26368568"/>
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                        id="a35"
                        x3="4.69971062"
                        y3="0.62747522"
                        z3="-0.87636383"/>
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                        z3="-1.47107519"/>
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                        x3="-2.3451671"
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                        x3="-1.54871383"
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                        x3="-2.22197636"
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                        x3="-4.11778151"
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                        x3="-3.68101367"
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                        x3="-1.02660688"
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                        id="a57"
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                        id="a58"
                        x3="-6.08723704"
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                        id="a59"
                        x3="-6.71197876"
                        y3="1.73707351"
                        z3="-0.55492092"/>
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                        id="a60"
                        x3="-3.44207104"
                        y3="-3.94581384"
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
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                  <bond atomRefs2="a5 a60" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.29579999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H25N5O10S/c1-3-35-18(22-7-9(2)17(29)21-19(22)30)14(16(28)15(27)13(26)8-25)20-11-5-4-10(23(31)32)6-12(11)24(33)34/h4-7,13-16,18,20-21,25-28H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,34,26,33,29,32,24,23,27,35,22,28,21,17,20,18,30,19,25,12,14,13,16,15,5,4,3,2,7,6,10,11,8,9,1/E:(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,19.3,29.1,30.1,31.1,32.1,33.1,34.1/rA:60SOOOOO1O1O1O1O1O1NNNNNCCCCCC3CC3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s8s9;s10s11;s12;s2s17;s1s13s17;s3s18;s4s20;s12;s5s21;s13;s6s13s14;s1;s24;s15s22;s22;s7s14s27;s26;s28;s29;s27;s16s32s33;s17;s18;s19;s20;s21;s12;s2;s23;s23;s24;s3;s26;s26;s4;s29;s14;s31;s31;s31;s32;s33;s34;s34;s34;s5;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267320</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H25N5O10S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.09139"
                        y3="2.14684"
                        z3="1.23134"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.92398"
                        y3="-2.03149"
                        z3="-2.06151"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.76202"
                        y3="-3.03043"
                        z3="0.47504"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.29765"
                        y3="-2.24483"
                        z3="0.37777"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.77138"
                        y3="-4.4732"
                        z3="1.69067"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.74607"
                        y3="2.65513"
                        z3="-1.71381"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.26767"
                        y3="3.82294"
                        z3="-1.92303"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.22736"
                        y3="-2.4664"
                        z3="1.7918"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.95648"
                        y3="-2.39346"
                        z3="1.66525"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.17357"
                        y3="2.06826"
                        z3="-2.04309"/>
                  <atom elementType="O"
                        id="a11"
                        x3="7.06146"
                        y3="0.45314"
                        z3="-0.69157"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.78147"
                        y3="-0.7007"
                        z3="0.01996"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.23648"
                        y3="1.60884"
                        z3="-0.21841"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-3.02341"
                        y3="3.19265"
                        z3="-1.78268"/>
                  <atom elementType="N"
                        id="a15"
                        x3="3.14291"
                        y3="-1.96431"
                        z3="1.30652"/>
                  <atom elementType="N"
                        id="a16"
                        x3="6.05753"
                        y3="1.0735"
                        z3="-1.22166"/>
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                        id="a17"
                        x3="-0.44275"
                        y3="-0.1226"
                        z3="-0.54084"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.45699"
                        y3="-1.23689"
                        z3="-0.95564"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.11795"
                        y3="0.89814"
                        z3="0.44249"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.91962"
                        y3="-2.18489"
                        z3="0.17336"/>
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                        id="a21"
                        x3="-3.17867"
                        y3="-2.99244"
                        z3="-0.25274"/>
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                        id="a22"
                        x3="2.05142"
                        y3="-0.24723"
                        z3="-0.23929"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.14301"
                        y3="-4.43752"
                        z3="0.26167"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.54974"
                        y3="1.47927"
                        z3="0.25988"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.92049"
                        y3="2.50093"
                        z3="-1.27318"/>
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                        id="a26"
                        x3="0.28954"
                        y3="1.3008"
                        z3="2.93068"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.61809"
                        y3="2.17685"
                        z3="-0.24949"/>
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                        id="a28"
                        x3="3.22921"
                        y3="-0.8727"
                        z3="0.33624"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.28929"
                        y3="0.87761"
                        z3="-1.10934"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.38447"
                        y3="3.11916"
                        z3="-1.35654"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.28595"
                        y3="2.11609"
                        z3="3.76666"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.53392"
                        y3="-0.43976"
                        z3="0.01016"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.57413"
                        y3="1.29886"
                        z3="-1.43192"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.02789"
                        y3="2.02488"
                        z3="0.26369"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.69971"
                        y3="0.62748"
                        z3="-0.87636"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.20428"
                        y3="0.4148"
                        z3="-1.47108"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.34517"
                        y3="-0.73158"
                        z3="-1.37268"/>
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                        id="a38"
                        x3="-1.54871"
                        y3="0.35572"
                        z3="1.30157"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.22198"
                        y3="-1.61617"
                        z3="1.07695"/>
                  <atom elementType="H"
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                        x3="-3.27872"
                        y3="-3.00338"
                        z3="-1.35682"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.70025"
                        y3="-1.55194"
                        z3="0.6098"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.25604"
                        y3="-2.65703"
                        z3="-1.67096"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.35626"
                        y3="-5.0110"
                        z3="-0.25322"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.11778"
                        y3="-4.93903"
                        z3="0.09822"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.68101"
                        y3="0.75794"
                        z3="1.07102"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.02661"
                        y3="-3.66068"
                        z3="1.20519"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.70347"
                        y3="1.26218"
                        z3="3.41312"/>
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                        y3="0.27568"
                        z3="2.75534"/>
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                        z3="-0.1031"/>
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                        id="a50"
                        x3="1.44092"
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                        id="a51"
                        x3="-2.82014"
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                        z3="-2.5485"/>
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                        id="a52"
                        x3="2.27259"
                        y3="2.16714"
                        z3="3.27373"/>
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                        id="a53"
                        x3="0.9274"
                        y3="3.14768"
                        z3="3.9306"/>
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                        id="a54"
                        x3="1.42414"
                        y3="1.64035"
                        z3="4.75466"/>
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                        id="a55"
                        x3="5.39765"
                        y3="-0.9385"
                        z3="0.45657"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.73794"
                        y3="2.14954"
                        z3="-2.09825"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.40483"
                        y3="2.98603"
                        z3="0.6577"/>
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                        id="a58"
                        x3="-6.08724"
                        y3="1.26719"
                        z3="1.06349"/>
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                        id="a59"
                        x3="-6.71198"
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                        z3="-0.55492"/>
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                        id="a60"
                        x3="-3.44207"
                        y3="-3.94581"
                        z3="2.19646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a60" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C19H25N5O10S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.29579999999976</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/C19H25N5O10S/c1-3-35-18(22-7-9(2)17(29)21-19(22)30)14(16(28)15(27)13(26)8-25)20-11-5-4-10(23(31)32)6-12(11)24(33)34/h4-7,13-16,18,20-21,25-28H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,34,26,33,29,32,24,23,27,35,22,28,21,17,20,18,30,19,25,12,14,13,16,15,5,4,3,2,7,6,10,11,8,9,1/E:(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,19.3,29.1,30.1,31.1,32.1,33.1,34.1/rA:60SOOOOO1O1O1O1O1O1NNNNNCCCCCC3CC3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s8s9;s10s11;s12;s2s17;s1s13s17;s3s18;s4s20;s12;s5s21;s13;s6s13s14;s1;s24;s15s22;s22;s7s14s27;s26;s28;s29;s27;s16s32s33;s17;s18;s19;s20;s21;s12;s2;s23;s23;s24;s3;s26;s26;s4;s29;s14;s31;s31;s31;s32;s33;s34;s34;s34;s5;/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-4620.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=000267320-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267320</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000397 0.000107 0.068979 0.022156</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">-2.687435e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4235.6055744023</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">952</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">408</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25N5O10S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.111762"
                                 y3="-1.676004"
                                 z3="1.71333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.786367"
                                 y3="1.544557"
                                 z3="-2.547385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.538229"
                                 y3="3.159879"
                                 z3="-0.35938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.104705"
                                 y3="2.53536"
                                 z3="-0.226989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.463949"
                                 y3="4.957541"
                                 z3="0.45111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.79793"
                                 y3="-2.8939"
                                 z3="-0.992739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.367266"
                                 y3="-3.871979"
                                 z3="-0.86286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.445716"
                                 y3="2.734152"
                                 z3="1.028028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.171893"
                                 y3="2.732757"
                                 z3="0.938829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-6.133291"
                                 y3="-2.723647"
                                 z3="-1.506084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-7.111426"
                                 y3="-0.854367"
                                 z3="-0.627114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.898521"
                                 y3="0.725127"
                                 z3="-0.201792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="2.216832"
                                 y3="-1.429291"
                                 z3="0.187888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="3.096563"
                                 y3="-3.32817"
                                 z3="-0.90526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-3.332896"
                                 y3="2.172382"
                                 z3="0.696882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-6.073319"
                                 y3="-1.545471"
                                 z3="-0.971229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.358425"
                                 y3="0.076684"
                                 z3="-0.585208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.332476"
                                 y3="1.089275"
                                 z3="-1.269519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.058174"
                                 y3="-0.622192"
                                 z3="0.634084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.735211"
                                 y3="2.317792"
                                 z3="-0.423401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.966811"
                                 y3="3.042537"
                                 z3="-1.037269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.143698"
                                 y3="0.163403"
                                 z3="-0.341874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.861862"
                                 y3="4.568531"
                                 z3="-0.917013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.514915"
                                 y3="-1.121149"
                                 z3="0.624038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.956951"
                                 y3="-2.578019"
                                 z3="-0.600205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.374922"
                                 y3="-0.427289"
                                 z3="3.132584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.620231"
                                 y3="-1.878471"
                                 z3="0.320427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.356498"
                                 y3="0.863453"
                                 z3="0.043715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.319087"
                                 y3="-1.158344"
                                 z3="-0.890555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.445647"
                                 y3="-3.085535"
                                 z3="-0.504565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.351048"
                                 y3="-1.041235"
                                 z3="4.145821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.63607"
                                 y3="0.302598"
                                 z3="-0.166448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.579364"
                                 y3="-1.706115"
                                 z3="-1.100264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.013211"
                                 y3="-1.53534"
                                 z3="0.785027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.741573"
                                 y3="-0.964628"
                                 z3="-0.74559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.159006"
                                 y3="-0.694068"
                                 z3="-1.344923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.248161"
                                 y3="0.533321"
                                 z3="-1.535153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.450742"
                                 y3="0.143549"
                                 z3="1.32498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.045051"
                                 y3="2.017506"
                                 z3="0.598923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.08575"
                                 y3="2.770733"
                                 z3="-2.105495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.86327"
                                 y3="1.703141"
                                 z3="0.146598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.086142"
                                 y3="2.219478"
                                 z3="-2.337258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.061082"
                                 y3="4.952678"
                                 z3="-1.568275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.817609"
                                 y3="5.053549"
                                 z3="-1.19937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.601689"
                                 y3="-0.208718"
                                 z3="1.220233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.7634"
                                 y3="3.969393"
                                 z3="0.183145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.606954"
                                 y3="-0.220171"
                                 z3="3.59444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.783001"
                                 y3="0.499463"
                                 z3="2.694157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.94893"
                                 y3="2.630984"
                                 z3="-0.735368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.441161"
                                 y3="-1.765661"
                                 z3="-1.121413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.934151"
                                 y3="-4.164604"
                                 z3="-1.476341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.32586"
                                 y3="-1.262786"
                                 z3="3.677098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.952745"
                                 y3="-1.977654"
                                 z3="4.574857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.526346"
                                 y3="-0.331839"
                                 z3="4.975037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.527574"
                                 y3="0.86094"
                                 z3="0.129402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.695792"
                                 y3="-2.707163"
                                 z3="-1.523167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.422895"
                                 y3="-2.343213"
                                 z3="1.417981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.026812"
                                 y3="-0.594002"
                                 z3="1.360357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.699022"
                                 y3="-1.43971"
                                 z3="-0.076047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="3.147034"
                                 y3="4.610292"
                                 z3="1.080878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a60" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a51" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C19H25N5O10S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.29579999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25N5O10S/c1-3-35-18(22-7-9(2)17(29)21-19(22)30)14(16(28)15(27)13(26)8-25)20-11-5-4-10(23(31)32)6-12(11)24(33)34/h4-7,13-16,18,20-21,25-28H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,34,26,33,29,32,24,23,27,35,22,28,21,17,20,18,30,19,25,12,14,13,16,15,5,4,3,2,7,6,10,11,8,9,1/E:(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,19.3,29.1,30.1,31.1,32.1,33.1,34.1/rA:60SOOOOO1O1O1O1O1O1NNNNNCCCCCC3CC3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s8s9;s10s11;s12;s2s17;s1s13s17;s3s18;s4s20;s12;s5s21;s13;s6s13s14;s1;s24;s15s22;s22;s7s14s27;s26;s28;s29;s27;s16s32s33;s17;s18;s19;s20;s21;s12;s2;s23;s23;s24;s3;s26;s26;s4;s29;s14;s31;s31;s31;s32;s33;s34;s34;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1377854 0.0716279 0.0563915</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= 178715 LenC2= 27558 LenP2D= 80679.</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= 408 RedAO= T EigKep= 3.03D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 369 369 370 370 370 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2159.76612782000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2159.92167808633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155550266336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2154.54541660058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.376261485754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2158.28238444433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.736967843754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2156.57744526541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.704939178927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.57962673372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.002181468315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2157.94952733864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.630099395082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.44338886832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.493861529677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.46052376157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017134893257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.70491308706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244389325490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.73023782028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025324733214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.73979179906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009553978782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74075407916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000962280101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74083405029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079971128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74090053220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066481914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74091789699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017364787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74121388400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295987013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125219719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038313184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74121345298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038744206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125194927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038496288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125547736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003528096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125552100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125552505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125552525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125552556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125552556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2160.74125552538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000186</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">-2160.74125553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.151898062065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.354096315965e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.992718267654e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      523630 IEndB=      523630 NGot=   402653184 MDV=   402313067</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402313067 LenY=   402146162</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652172 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 900000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 1.41D+03 1.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 1.31D+03 9.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 2.99D+00 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 2.98D-03 3.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">148 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 6.11D-07 4.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 6.26D-11 9.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 2.36D-14 2.21D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 904 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 333.24 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">467.806 0.835 307.805 -3.352 46.624 224.102</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">940.814 -14.254 676.082 -16.261 183.157 415.132</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">PT15148.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 20:24:56 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-88.09935 -18.81475 -18.80815 -18.80349 -18.80257 -18.79634 -18.79100 -18.79056 -18.78617 -18.77664 -18.76541 -14.21563 -14.20309 -14.10106 -14.07554 -14.05352 -10.07289 -10.03645 -10.01304 -10.00452 -9.99693 -9.99408 -9.99269 -9.99169 -9.98743 -9.98562 -9.98096 -9.97418 -9.95428 -9.94967 -9.94604 -9.94365 -9.93463 -9.91931 -9.90889 -7.69986 -5.72351 -5.71876 -5.70842 -1.11067 -1.09955 -1.01443 -0.99151 -0.97610 -0.97304 -0.96593 -0.95459 -0.94860 -0.94396 -0.92945 -0.90198 -0.87826 -0.82671 -0.78241 -0.76756 -0.75483 -0.74640 -0.73503 -0.72105 -0.69561 -0.67425 -0.66711 -0.66222 -0.64452 -0.63904 -0.62892 -0.60740 -0.58623 -0.57731 -0.56141 -0.55447 -0.54978 -0.54168 -0.52954 -0.51508 -0.51323 -0.50407 -0.49258 -0.48462 -0.48325 -0.47486 -0.47278 -0.47088 -0.46910 -0.46129 -0.46060 -0.45357 -0.44879 -0.43842 -0.43490 -0.43086 -0.42554 -0.42253 -0.42116 -0.41589 -0.41112 -0.40527 -0.40201 -0.39682 -0.39400 -0.38790 -0.38580 -0.37829 -0.37298 -0.37122 -0.36666 -0.35976 -0.35688 -0.35104 -0.34627 -0.33995 -0.33325 -0.33176 -0.32913 -0.32026 -0.31255 -0.30236 -0.29599 -0.28819 -0.27317 -0.26871 -0.26781 -0.26664 -0.26458 -0.26371 -0.25990 -0.25770 -0.25219 -0.24960 -0.24358 -0.23484 -0.23434 -0.22991 -0.21977 -0.21004</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="273">-0.14191 -0.12792 -0.09855 -0.06613 -0.05811 -0.03783 -0.02812 -0.01625 -0.01108 -0.00142 0.02060 0.02545 0.03676 0.03920 0.04368 0.05685 0.06100 0.06897 0.07115 0.07458 0.07752 0.08117 0.08289 0.08651 0.09010 0.09257 0.09851 0.10029 0.11113 0.11171 0.11553 0.12202 0.12464 0.12748 0.13308 0.13815 0.14008 0.14291 0.14751 0.14953 0.15159 0.15313 0.15734 0.15766 0.15953 0.16446 0.16506 0.16682 0.17230 0.17499 0.17590 0.18304 0.18913 0.19269 0.19786 0.20845 0.21675 0.21873 0.22546 0.22991 0.23374 0.23575 0.23901 0.25058 0.25468 0.25929 0.26155 0.26210 0.27270 0.27735 0.27978 0.28313 0.28487 0.28851 0.29174 0.29325 0.30086 0.30411 0.30899 0.31053 0.31393 0.32090 0.32332 0.32588 0.33267 0.33705 0.33818 0.34696 0.35084 0.35668 0.35918 0.36651 0.36880 0.37257 0.37661 0.38109 0.38223 0.38781 0.39656 0.40036 0.40649 0.41578 0.42652 0.43190 0.43976 0.44120 0.44935 0.45180 0.45491 0.46200 0.47273 0.47495 0.48242 0.49237 0.49480 0.50072 0.50575 0.51959 0.52061 0.52524 0.53787 0.54285 0.55089 0.55316 0.55716 0.56212 0.57016 0.57732 0.58544 0.59203 0.59840 0.61011 0.61197 0.62001 0.63019 0.63478 0.63640 0.65069 0.66320 0.66827 0.67135 0.67702 0.68324 0.68670 0.69872 0.70658 0.71436 0.72029 0.73018 0.73490 0.73512 0.75607 0.76392 0.77298 0.77828 0.78591 0.79381 0.80205 0.80431 0.81384 0.82070 0.82555 0.83462 0.84258 0.84665 0.85116 0.86033 0.86609 0.87078 0.87566 0.88277 0.89216 0.89493 0.90088 0.91189 0.91997 0.92563 0.93130 0.94039 0.95366 0.95970 0.96733 0.97992 0.98505 0.99366 1.00287 1.01562 1.01864 1.03137 1.04094 1.05217 1.05427 1.05805 1.06633 1.06937 1.07944 1.08239 1.09154 1.09579 1.10477 1.11156 1.12153 1.14196 1.14476 1.16560 1.18242 1.18968 1.22255 1.24574 1.25631 1.26044 1.28411 1.30387 1.33085 1.33706 1.34186 1.36269 1.38030 1.41029 1.41834 1.44521 1.49957 1.51924 1.54042 1.58482 1.60553 1.61919 1.66140 1.68877 1.72713 1.74532 1.76068 1.78088 1.83621 5.16370 5.19991 5.30272 7.45460 22.24913 22.29810 22.37837 22.40396 22.47045 22.50583 22.52082 22.54145 22.54725 22.56231 22.58977 22.59515 22.61067 22.62368 22.63357 22.65677 22.69357 22.69603 22.75067 31.33700 31.36332 31.43566 31.46993 31.55425 41.42860 41.44817 41.45500 41.45910 41.51348 41.51994 41.53651 41.54786 41.55304 41.57747 191.70269</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">S O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">0.279366 -0.422320 -0.492201 -0.471233 -0.454102 -0.264180 -0.233075 -0.199516 -0.266466 -0.214636 -0.212995 -0.428857 -0.122523 -0.401001 0.016505 0.014696 -0.057511 -0.158214 -0.582077 -0.121214 -0.157316 0.335612 -0.376452 -0.227967 0.257560 -0.584838 0.247055 0.222896 -0.253323 0.077131 -0.655408 -0.516038 -0.433279 -0.763298 0.444905 0.320588 0.245179 0.263443 0.211972 0.256686 0.414669 0.367707 0.252397 0.222760 0.264309 0.405241 0.245798 0.268362 0.361284 0.305607 0.366565 0.237380 0.231128 0.228978 0.334440 0.292782 0.253599 0.212256 0.247307 0.363880</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.279366 -0.054613 -0.086960 -0.109949 -0.090222 -0.264180 -0.233075 -0.199516 -0.266466 -0.214636 -0.212995 -0.014188 -0.122523 -0.034437 0.016505 0.014696 0.263077 0.086965 -0.318634 0.090757 0.099369 0.335612 0.098705 0.036342 0.257560 -0.070678 0.247055 0.222896 0.052283 0.077131 0.042078 -0.181598 -0.140497 -0.050136 0.444905</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">4.83820216e+00 1.97474745e+00 8.91604367e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.67806397e+02 8.34951831e-01 3.07805126e+02 -3.35153105e+00 4.66236452e+01 2.24101777e+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">-7.6108 -2.2425 -0.0020 -0.0011 -0.0011 3.0912 11.2341 18.6348 21.9731</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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      </module>
   </module>
</module>
