<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270997</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
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                        x3="-4.46256"
                        y3="-2.66147"
                        z3="0.09437"/>
                  <atom elementType="O"
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                        x3="4.05511"
                        y3="-1.15523"
                        z3="-3.1235"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.43093"
                        y3="2.58945"
                        z3="1.02816"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.6342"
                        y3="3.32526"
                        z3="-0.97103"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.21704"
                        y3="-3.99164"
                        z3="0.61175"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.41553"
                        y3="-2.46141"
                        z3="-0.95957"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.81909"
                        y3="0.09135"
                        z3="-1.26895"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.34317"
                        y3="1.11593"
                        z3="-0.48288"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.42988"
                        y3="-0.1639"
                        z3="-1.96526"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.69945"
                        y3="0.05349"
                        z3="-0.98618"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.05114"
                        y3="-1.88192"
                        z3="1.55387"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.99359"
                        y3="-0.10094"
                        z3="2.81419"/>
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                        x3="-5.04132"
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                        z3="0.58255"/>
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                        y3="0.64375"
                        z3="-2.0842"/>
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                        x3="3.14408"
                        y3="1.4651"
                        z3="-0.89132"/>
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                        x3="3.86938"
                        y3="-0.3119"
                        z3="-2.29925"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.11783"
                        y3="-0.48057"
                        z3="-0.9840"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.96705"
                        y3="-1.89822"
                        z3="-0.26023"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.31621"
                        y3="2.56086"
                        z3="-0.32879"/>
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                        y3="-1.44815"
                        z3="-1.8568"/>
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                        x3="-0.53634"
                        y3="-0.68026"
                        z3="-0.83537"/>
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                        x3="8.08886"
                        y3="-0.62765"
                        z3="0.4039"/>
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                        z3="-1.58142"/>
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                        x3="8.62288"
                        y3="-1.59231"
                        z3="-0.45728"/>
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                        x3="-5.37768"
                        y3="-0.5358"
                        z3="1.65048"/>
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                        id="a31"
                        x3="1.63284"
                        y3="3.58628"
                        z3="1.7566"/>
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                        id="a32"
                        x3="0.18962"
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                        z3="1.81767"/>
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                        x3="-6.30281"
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                        z3="2.89525"/>
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                        x3="-6.00357"
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                        z3="1.83743"/>
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                        id="a35"
                        x3="-5.37253"
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                        id="a36"
                        x3="-6.97142"
                        y3="1.68853"
                        z3="4.14112"/>
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                        y3="1.30499"
                        z3="-2.99339"/>
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                        id="a38"
                        x3="6.42766"
                        y3="0.68606"
                        z3="0.82946"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.08959"
                        y3="-1.77822"
                        z3="-2.73976"/>
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                        id="a40"
                        x3="-1.82503"
                        y3="-3.23894"
                        z3="1.00923"/>
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                        id="a41"
                        x3="-3.84759"
                        y3="-0.45054"
                        z3="-1.61788"/>
                  <atom elementType="H"
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                        x3="0.35406"
                        y3="-2.14371"
                        z3="0.5044"/>
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                        x3="-1.6668"
                        y3="0.64112"
                        z3="-2.13714"/>
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                        id="a44"
                        x3="8.6523"
                        y3="-0.30994"
                        z3="1.28166"/>
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                        x3="8.31031"
                        y3="-2.74989"
                        z3="-2.25462"/>
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                        x3="-5.30485"
                        y3="-2.46419"
                        z3="2.37336"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.59984"
                        y3="-2.02584"
                        z3="-0.2520"/>
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                        id="a48"
                        x3="1.76106"
                        y3="4.56594"
                        z3="1.2639"/>
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                        id="a49"
                        x3="2.14384"
                        y3="3.56446"
                        z3="2.73751"/>
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                        id="a50"
                        x3="0.10433"
                        y3="2.0975"
                        z3="2.15864"/>
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                        id="a51"
                        x3="-0.2881"
                        y3="3.18994"
                        z3="0.82722"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.39724"
                        y3="3.76358"
                        z3="2.50116"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.2626"
                        y3="3.15993"
                        z3="1.90678"/>
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                        id="a54"
                        x3="-5.11169"
                        y3="2.2325"
                        z3="-0.15187"/>
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                        id="a55"
                        x3="-7.9743"
                        y3="2.0889"
                        z3="3.92731"/>
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                        id="a56"
                        x3="-7.09969"
                        y3="0.87424"
                        z3="4.87576"/>
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                        id="a57"
                        x3="-6.3938"
                        y3="2.4841"
                        z3="4.63387"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
               </bondArray>
               <formula concise="C23H21N7O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.3549999999996</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/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19,29H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,31,29,27,28,20,21,25,26,23,24,34,35,33,22,17,18,14,15,16,19,30,13,12,10,9,8,11,7,2,4,5,6,3,1/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.2,25.2,26.2,27.2,28.2,31.1,32.1,33.1,34.1/rA:57SO1OO1O1O1NN2N2N2NN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;;;s9;s8s14;s2s7s14;s7;s1;s3s4s15;s17;s17;s10;s18;s18;s22s23;s22s24;s20;s21;s27s28;s11s12s13;s3;s31;s12;s33;s13s34;s33;s14;s20;s21;s23;s24;s25;s26;s27;s28;s11;s29;s31;s31;s32;s32;s32;s34;s35;s36;s36;s36;/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-5434.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=000270997.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270997</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 14 15 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 31 31 31 32 32 32 33 33 34 34 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 6 11 18 16 19 31 19 8 16 17 15 10 14 22 30 46 30 33 30 35 15 16 37 19 20 21 23 24 27 38 28 39 25 26 25 40 26 41 42 43 29 44 29 45 47 32 48 49 50 51 52 34 36 35 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4482 1.4349 1.7562 1.716 1.1938 1.3621 1.4701 1.2091 1.3763 1.4581 1.4474 1.314 1.2407 1.4771 1.4451 1.3885 1.0368 1.3866 1.3598 1.3861 1.3592 1.5268 1.5556 1.131 1.4841 1.4068 1.405 1.4021 1.3999 1.3955 1.0915 1.397 1.0932 1.4072 1.4029 1.3933 1.0979 1.3975 1.0998 1.0896 1.0897 1.3991 1.0904 1.3978 1.0906 1.0884 1.5122 1.1041 1.1062 1.099 1.1008 1.0963 1.4138 1.4893 1.3974 1.0839 1.0978 1.1008 1.1042 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 5 5 6 6 11 19 8 8 16 7 10 9 1 1 30 30 30 9 9 9 15 15 16 8 8 14 2 2 7 7 7 20 1 1 23 3 3 4 17 17 27 17 17 28 10 10 25 18 18 25 18 18 26 22 22 23 22 22 24 20 20 29 21 21 29 27 27 28 11 11 12 3 3 3 32 32 48 31 31 31 50 50 51 12 12 34 33 33 35 13 13 34 33 33 33 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 3 7 7 7 8 9 10 11 11 11 12 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 11 18 11 18 18 31 16 17 17 15 14 22 30 46 46 33 35 15 16 37 16 37 37 14 19 19 7 14 14 20 21 21 23 24 24 4 15 15 27 38 38 28 39 39 25 26 26 25 40 40 26 41 41 23 42 42 24 43 43 29 44 44 29 45 45 28 47 47 12 13 13 32 48 49 48 49 49 50 51 52 51 52 52 34 36 36 35 53 53 34 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">120.2022 99.6499 109.5481 109.0225 111.4069 105.4485 117.5257 112.596 119.4715 127.8982 109.6241 117.2818 119.7907 124.5389 119.3133 115.5889 117.121 116.2558 119.6692 108.8235 107.0387 101.1061 110.38 109.4635 112.8747 125.9751 121.1181 125.585 130.5641 103.7929 120.0569 119.0337 120.9094 119.5666 120.1323 120.294 124.2911 110.251 125.4579 119.0443 120.8594 120.0962 118.9587 121.3555 119.6855 118.5248 119.5459 121.5205 120.3884 120.0539 119.5541 120.2134 120.1203 119.6662 118.7238 120.617 120.6592 118.8515 120.7426 120.4057 120.6003 119.4533 119.9463 120.6913 119.2994 120.0093 119.7959 120.0785 120.1256 117.8328 117.4415 124.7153 109.7216 108.5118 100.092 113.0437 113.5277 111.0732 111.5293 111.3505 111.5539 106.8289 107.759 107.5855 121.2285 117.2102 121.561 118.1197 120.7178 121.1618 122.5498 115.8002 121.6499 111.1464 112.1532 111.4849 106.9547 107.6033 107.2423</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">5 5 6 6 18 18 5 5 6 6 11 11 31 31 19 19 19 16 17 8 8 17 17 8 8 16 16 7 7 14 10 10 10 9 9 1 1 46 46 33 33 30 30 35 35 30 30 9 9 16 16 37 37 9 9 15 15 37 37 8 8 14 14 7 7 21 21 7 7 20 20 1 1 24 24 1 1 23 23 17 17 38 38 17 17 39 39 10 10 26 26 10 10 25 25 18 18 40 40 18 18 41 41 20 20 44 44 21 21 45 45 3 3 3 48 48 48 49 49 49 12 12 36 36 12 12 12 34 34 34 33 33 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">11 11 11 11 11 11 18 18 18 18 18 18 19 19 31 31 31 8 8 16 16 16 16 17 17 17 17 15 15 10 14 14 14 22 22 30 30 30 30 30 30 33 33 30 30 35 35 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 34 34 36 36 36 36 36 36 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">30 46 30 46 30 46 23 24 23 24 23 24 4 15 32 48 49 15 15 2 14 2 14 20 21 20 21 14 19 22 15 16 37 25 26 12 13 12 13 11 13 34 36 11 12 34 54 8 19 8 19 8 19 2 7 2 7 2 7 3 4 3 4 27 38 27 38 28 39 28 39 25 40 25 40 26 41 26 41 29 44 29 44 29 45 29 45 23 42 23 42 24 43 24 43 22 42 22 42 22 43 22 43 28 47 28 47 27 47 27 47 50 51 52 50 51 52 50 51 52 35 53 35 53 55 56 57 55 56 57 13 54 13 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">176.3256 -12.6413 -56.9211 114.112 62.8029 -126.164 -19.6918 159.3431 -155.1368 23.8982 86.7279 -94.2371 2.3092 -177.7168 75.9748 -47.9801 -164.3863 -0.5496 -178.5849 178.2697 0.7951 -3.898 178.6274 5.138 -174.7652 -172.5632 7.5336 0.0326 -177.9124 178.3384 13.3508 128.7177 -113.0747 100.1048 -87.1198 171.7045 -9.4138 0.3712 179.2529 179.7806 0.988 -0.1788 179.6611 179.9724 -1.2307 0.6813 -179.4163 119.7933 -62.1492 0.436 178.4935 -115.36 62.6975 55.1549 -127.5488 -177.9853 -0.6889 -61.5123 115.784 -39.6869 140.2868 142.5248 -37.5015 -179.7908 0.1162 0.1105 -179.9825 179.9 -0.2843 -0.0023 179.8133 179.662 0.3568 0.6287 -178.6766 -179.5758 0.3436 -0.5479 179.3715 -0.1289 179.9277 179.9633 0.02 -0.0893 179.9319 -179.9081 0.1131 171.799 -8.1581 -0.8272 179.2157 -171.6464 8.1716 0.9061 -179.2759 0.0515 -179.9914 179.3602 -0.6827 -0.2094 179.9719 179.8708 0.0522 0.0396 -179.9405 179.9827 0.0026 0.0716 -179.9484 -179.9498 0.0303 49.3518 -69.8818 169.9072 170.6182 51.3845 -68.8265 -61.6933 179.0731 58.8621 -0.2992 179.3906 179.8679 -0.4423 -117.5898 2.0848 122.3625 62.2495 -178.0759 -57.7982 0.0321 -179.8646 -179.6563 0.447</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">303</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 34453 NPrTT= 177533 LenC2= 23948 LenP2D= 70009.</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= 410 RedAO= T EigKep= 6.15D-04 NBF= 410</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 410 1.00D-06 EigRej= -1.00D+00 NBFU= 410</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 18 out of a maximum of 303</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="293">3.07297 3.05549 3.49654 3.56941 2.36204 2.61544 2.83327 2.38021 2.67478 2.69263 2.71416 2.50136 2.44772 2.84952 2.72672 2.63022 1.94318 2.59255 2.58357 2.58608 2.57918 2.85811 2.94592 2.08549 2.79446 2.68076 2.68110 2.65124 2.65800 2.66307 2.06381 2.66734 2.06256 2.67861 2.68904 2.66571 2.06758 2.65791 2.06529 2.06758 2.06670 2.67344 2.07002 2.66977 2.06998 2.06942 2.89275 2.08672 2.08093 2.08519 2.08398 2.08957 2.68885 2.85337 2.66382 2.06492 2.06968 2.08963 2.07931 2.08909 2.11946 1.75425 1.88768 1.94984 1.91095 1.81419 2.02580 1.96824 2.06554 2.24921 1.88375 1.96103 1.99697 2.16537 1.94663 2.05633 2.03938 2.00633 2.05093 1.90013 1.84290 1.76810 1.98189 1.91704 1.97943 2.16304 2.14059 2.22365 2.23552 1.82400 2.07462 2.10381 2.10475 2.03479 2.07114 2.17596 2.17840 1.97273 2.13200 2.08347 2.08417 2.11554 2.07803 2.10005 2.10511 1.99873 2.17157 2.11282 2.04456 2.10497 2.13343 2.05160 2.09517 2.13635 2.09430 2.07020 2.11868 2.08702 2.08033 2.11584 2.10633 2.08053 2.09632 2.11071 2.07619 2.09629 2.08308 2.09983 2.10027 2.00697 2.05875 2.21696 1.93043 1.89484 1.80122 1.94541 1.95925 1.92672 1.93505 1.93542 1.91098 1.90444 1.88904 1.88770 2.10278 2.04776 2.13256 2.05546 2.11503 2.11268 2.14510 2.02278 2.11530 1.93493 1.91864 1.93707 1.89859 1.87099 1.90248 -2.95869 -0.32771 -0.68703 1.94396 1.37186 -2.28034 -0.23580 2.85372 -2.57961 0.50990 1.61802 -1.57566 0.02244 -3.12984 1.47772 -0.66194 -2.70664 0.02467 -3.13640 3.10287 -0.04463 -0.01670 3.11898 0.00177 -3.14146 3.12030 -0.02294 0.00838 -3.11654 -3.11548 -0.24750 1.74745 -2.47824 -3.08720 0.06716 2.73787 -0.43547 0.13612 -3.03722 3.08979 -0.01668 0.02620 -3.12897 -3.11137 -0.00582 0.01887 -3.12820 2.03316 -1.12486 -0.03369 3.09148 -2.08776 1.03741 1.00737 -2.12825 -3.10324 0.04432 -1.00266 2.14490 -0.11865 3.01257 3.04111 -0.11086 3.14030 -0.00012 0.00035 -3.14007 -3.14049 0.00292 -0.00057 -3.14034 3.09860 -0.02122 0.01258 -3.10725 -3.09656 0.05714 -0.01160 -3.14108 0.00020 -3.14089 3.14059 -0.00050 0.00026 3.14121 3.14002 -0.00221 -3.13990 -0.00231 -0.01060 3.12699 3.13964 -0.00113 0.01161 -3.12917 -0.00113 -3.13862 3.11831 -0.01917 -0.00084 3.13992 3.12834 -0.01409 -0.00051 -3.14137 3.14058 -0.00029 0.00028 3.14114 -3.14067 0.00019 0.97402 -1.14441 3.05711 3.08390 0.96546 -1.11620 -1.02748 3.13727 1.05561 -0.01445 3.12323 3.14140 -0.00411 -2.06395 0.03587 2.14193 1.06381 -3.11955 -1.01350 -0.00944 3.13791 3.13606 0.00023</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">0.000093 0.000014 0.004280 0.001196</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.780974e-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 3 3 4 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 14 15 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 31 31 31 32 32 32 33 33 34 34 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 6 11 18 16 19 31 19 8 16 17 15 10 14 22 30 46 30 33 30 35 15 16 37 19 20 21 23 24 27 38 28 39 25 26 25 40 26 41 42 43 29 44 29 45 47 32 48 49 50 51 52 34 36 35 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.6261 1.6169 1.8504 1.8891 1.2499 1.384 1.4993 1.2596 1.4155 1.4249 1.4363 1.3237 1.2952 1.508 1.4429 1.3918 1.0283 1.3719 1.3672 1.3685 1.3648 1.5124 1.5589 1.1036 1.4788 1.4186 1.4188 1.403 1.4066 1.4093 1.0921 1.4115 1.0915 1.4175 1.423 1.4107 1.0941 1.4065 1.0929 1.0941 1.0937 1.4147 1.0954 1.4128 1.0954 1.0951 1.5308 1.1043 1.1012 1.1035 1.1028 1.1058 1.4229 1.5099 1.4097 1.0927 1.0952 1.1058 1.1003 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">5 5 5 6 6 11 19 8 8 16 7 10 9 1 1 30 30 30 9 9 9 15 15 16 8 8 14 2 2 7 7 7 20 1 1 23 3 3 4 17 17 27 17 17 28 10 10 25 18 18 25 18 18 26 22 22 23 22 22 24 20 20 29 21 21 29 27 27 28 11 11 12 3 3 3 32 32 48 31 31 31 50 50 51 12 12 34 33 33 35 13 13 34 33 33 33 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 3 7 7 7 8 9 10 11 11 11 12 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 11 18 11 18 18 31 16 17 17 15 14 22 30 46 46 33 35 15 16 37 16 37 37 14 19 19 7 14 14 20 21 21 23 24 24 4 15 15 27 38 38 28 39 39 25 26 26 25 40 40 26 41 41 23 42 42 24 43 43 29 44 44 29 45 45 28 47 47 12 13 13 32 48 49 48 49 49 50 51 52 51 52 52 34 36 36 35 53 53 34 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">121.4295 100.513 108.1547 111.7182 109.491 103.9522 116.0636 112.7705 118.3501 128.8681 107.9281 112.3697 114.4242 124.0647 111.5317 117.8393 116.8478 114.9562 117.4963 108.8621 105.5877 101.3035 113.5663 109.8513 113.4156 123.9357 122.6418 127.404 128.0852 104.5097 118.872 120.5335 120.5945 116.5779 118.672 124.6753 124.8205 113.0281 122.1485 119.3728 119.4166 121.2106 119.0623 120.3229 120.6148 114.5181 124.4221 121.0555 117.1422 120.6071 122.2382 117.5482 120.0435 122.4045 119.9946 118.6191 121.3858 119.5775 119.1906 121.2319 120.6844 119.2051 120.1105 120.9341 118.9567 120.1093 119.352 120.3105 120.3375 114.9928 117.9565 127.0211 110.6076 108.5631 103.2 111.4684 112.2592 110.3889 110.8732 110.8966 109.4845 109.1159 108.2325 108.1577 120.4826 117.3298 122.1827 117.7669 121.1809 121.0519 122.905 115.8986 121.1956 110.8621 109.9305 110.9882 108.7768 107.1991 109.0075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">5 5 6 6 18 18 5 5 6 6 11 11 31 31 19 19 19 16 17 8 8 17 17 8 8 16 16 7 7 14 10 10 10 9 9 1 1 46 46 33 33 30 30 35 35 30 30 9 9 16 16 37 37 9 9 15 15 37 37 8 8 14 14 7 7 21 21 7 7 20 20 1 1 24 24 1 1 23 23 17 17 38 38 17 17 39 39 10 10 26 26 10 10 25 25 18 18 40 40 18 18 41 41 20 20 44 44 21 21 45 45 3 3 3 48 48 48 49 49 49 12 12 36 36 12 12 12 34 34 34 33 33 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">11 11 11 11 11 11 18 18 18 18 18 18 19 19 31 31 31 8 8 16 16 16 16 17 17 17 17 15 15 10 14 14 14 22 22 30 30 30 30 30 30 33 33 30 30 35 35 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 34 34 34 34 36 36 36 36 36 36 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">30 46 30 46 30 46 23 24 23 24 23 24 4 15 32 48 49 15 15 2 14 2 14 20 21 20 21 14 19 22 15 16 37 25 26 12 13 12 13 11 13 34 36 11 12 34 54 8 19 8 19 8 19 2 7 2 7 2 7 3 4 3 4 27 38 27 38 28 39 28 39 25 40 25 40 26 41 26 41 29 44 29 44 29 45 29 45 23 42 23 42 24 43 24 43 22 42 22 42 22 43 22 43 28 47 28 47 27 47 27 47 50 51 52 50 51 52 50 51 52 35 53 35 53 55 56 57 55 56 57 13 54 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-169.571 -18.7864 -39.4209 111.3637 78.5503 -130.665 -13.556 163.4473 -147.8377 29.1656 92.6637 -90.333 1.311 -179.3027 84.6211 -37.9771 -155.1225 1.4252 -179.6897 177.7837 -2.5649 -0.9561 178.6954 0.0937 -179.9991 178.7733 -1.3195 0.4692 -178.5977 -178.487 -14.223 100.065 -142.0395 -176.8121 3.9335 156.9327 -24.9069 7.8271 -174.0125 177.0187 -0.9461 1.4973 -179.2899 -178.2514 -0.3398 1.0795 -179.2306 116.4817 -64.4377 -1.9237 177.1569 -119.6335 59.4471 57.7284 -121.9198 -177.8116 2.5402 -57.4377 122.9141 -6.7014 172.7036 174.3155 -6.2796 179.926 -0.0069 0.0188 -179.914 -179.9373 0.1702 -0.0318 -179.9242 177.5252 -1.2205 0.7224 -178.0232 -177.4077 3.2798 -0.6668 -179.9793 0.0111 -179.96 179.9428 -0.0283 0.0151 179.9783 179.9073 -0.1296 -179.9003 -0.1278 -0.6182 179.1543 179.8836 -0.0721 0.6754 -179.2803 -0.0605 -179.8265 178.6631 -1.1029 -0.052 179.9028 179.2431 -0.8021 -0.0275 -179.9873 179.9433 -0.0165 0.0142 179.974 -179.9485 0.0112 55.803 -65.5793 175.1508 176.6902 55.3078 -63.962 -58.8745 179.7431 60.4733 -0.8312 178.9461 179.9951 -0.2277 -118.1633 2.1414 122.8159 61.0351 -178.6602 -57.9856 -0.5349 179.7913 179.6876</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="-4.462559"
                                 y3="-2.661474"
                                 z3="0.094374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="4.055109"
                                 y3="-1.155234"
                                 z3="-3.123499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a3"
                                 x3="2.430927"
                                 y3="2.589452"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.634197"
                                 y3="3.325259"
                                 z3="-0.971032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.217044"
                                 y3="-3.99164"
                                 z3="0.611748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.41553"
                                 y3="-2.461411"
                                 z3="-0.959573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.819085"
                                 y3="0.091348"
                                 z3="-1.268952">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="4.343166"
                                 y3="1.115934"
                                 z3="-0.482881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.429876"
                                 y3="-0.163903"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.699447"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="-5.051143"
                                 y3="-1.881922"
                                 z3="1.55387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.993592"
                                 y3="-0.100937"
                                 z3="2.814185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.041325"
                                 y3="0.281335"
                                 z3="0.582551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.66088"
                                 y3="0.643754"
                                 z3="-2.084202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.144079"
                                 y3="1.465102"
                                 z3="-0.891323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.869376"
                                 y3="-0.311899"
                                 z3="-2.299253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.117832"
                                 y3="-0.480573"
                                 z3="-0.983996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.967054"
                                 y3="-1.898224"
                                 z3="-0.260226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.316213"
                                 y3="2.560857"
                                 z3="-0.328794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.836685"
                                 y3="-0.065489"
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                              <property dictRef="g:atomicType">
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                                 id="a21"
                                 x3="6.643174"
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                                 id="a22"
                                 x3="-0.536338"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
                                 x3="-1.788789"
                                 y3="-2.37727"
                                 z3="0.329791">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.922988"
                                 y3="-0.817377"
                                 z3="-1.148754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.564332"
                                 y3="-1.774955"
                                 z3="0.048465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.704792"
                                 y3="-0.20021"
                                 z3="-1.445559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.088857"
                                 y3="-0.627652"
                                 z3="0.403895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.897702"
                                 y3="-1.997559"
                                 z3="-1.581424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.622879"
                                 y3="-1.592305"
                                 z3="-0.457276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.377678"
                                 y3="-0.535803"
                                 z3="1.650479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.632843"
                                 y3="3.586275"
                                 z3="1.756601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.18962"
                                 y3="3.138764"
                                 z3="1.817667">
                              <property dictRef="g:atomicType">
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                                 id="a33"
                                 x3="-6.302806"
                                 y3="1.220734"
                                 z3="2.89525">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.003575"
                                 y3="2.109756"
                                 z3="1.83743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.372533"
                                 y3="1.594074"
                                 z3="0.702282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-6.971415"
                                 y3="1.688529"
                                 z3="4.141123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.536865"
                                 y3="1.304994"
                                 z3="-2.993386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.427655"
                                 y3="0.68606"
                                 z3="0.829464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.089591"
                                 y3="-1.778217"
                                 z3="-2.739761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.825033"
                                 y3="-3.238937"
                                 z3="1.009225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.84759"
                                 y3="-0.450543"
                                 z3="-1.617884">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.354061"
                                 y3="-2.143712"
                                 z3="0.504402">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.666804"
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                                 z3="-2.137138">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="8.310312"
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                           </atom>
                           <atom elementType="H"
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                           </atom>
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                                 x3="-7.974296"
                                 y3="2.088904"
                                 z3="3.927306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.099688"
                                 y3="0.874235"
                                 z3="4.875763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.393802"
                                 y3="2.484098"
                                 z3="4.633867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                           <bond atomRefs2="a36 a55" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                        </bondArray>
                        <formula concise="C23H21N7O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.3549999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19,29H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,31,29,27,28,20,21,25,26,23,24,34,35,33,22,17,18,14,15,16,19,30,13,12,10,9,8,11,7,2,4,5,6,3,1/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.2,25.2,26.2,27.2,28.2,31.1,32.1,33.1,34.1/rA:57SO1OO1O1O1NN2N2N2NN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;;;s9;s8s14;s2s7s14;s7;s1;s3s4s15;s17;s17;s10;s18;s18;s22s23;s22s24;s20;s21;s27s28;s11s12s13;s3;s31;s12;s33;s13s34;s33;s14;s20;s21;s23;s24;s25;s26;s27;s28;s11;s29;s31;s31;s32;s32;s32;s34;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1866584 0.0412453 0.0369136</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5077 5.9765 4.0682</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6523</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-207.8786 -222.0086 -209.1302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-37.2985 -10.0404 3.1141</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1272 -9.0028 3.8756 -37.2985 -10.0404 3.1141</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">245.8987 168.5457 35.5833 47.2741 158.5778 124.4576 -31.6411 73.2176 53.3384 -3.2953</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27054.2271 -5165.6362 -3549.9827 -2159.0618 2243.8248 -789.5239 -408.8824 2714.9976 -586.3650 -5636.9217 -5129.7597 -1313.2558 56.5988 792.0821 -194.3744</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.946589"
                                 y3="-2.648679"
                                 z3="1.578309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.139594"
                                 y3="-0.028068"
                                 z3="-3.463986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.888112"
                                 y3="2.784597"
                                 z3="1.746599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.948537"
                                 y3="3.457046"
                                 z3="0.615878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.585818"
                                 y3="-3.392485"
                                 z3="2.978556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.5515"
                                 y3="-3.465772"
                                 z3="0.321034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.548259"
                                 y3="0.343663"
                                 z3="-1.557715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.521221"
                                 y3="1.136267"
                                 z3="-0.385292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.159008"
                                 y3="0.823027"
                                 z3="-1.274057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.090956"
                                 y3="0.337954"
                                 z3="-0.075077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.119279"
                                 y3="-1.349259"
                                 z3="2.178623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-7.020237"
                                 y3="-0.024845"
                                 z3="1.923505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.454898"
                                 y3="-0.346121"
                                 z3="0.06276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.483799"
                                 y3="1.488782"
                                 z3="-1.549494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.372231"
                                 y3="1.793103"
                                 z3="-0.363922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.382419"
                                 y3="0.506607"
                                 z3="-2.360571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.703774"
                                 y3="-0.473662"
                                 z3="-1.801927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.428637"
                                 y3="-1.67088"
                                 z3="1.023092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.988133"
                                 y3="2.750401"
                                 z3="0.69575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.766287"
                                 y3="-0.455998"
                                 z3="-0.862157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.779721"
                                 y3="-1.286155"
                                 z3="-2.962543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.146885"
                                 y3="-0.340206"
                                 z3="0.224811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.414393"
                                 y3="-1.491776"
                                 z3="1.975743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.359077"
                                 y3="-1.233044"
                                 z3="-0.311767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.252296"
                                 y3="-0.80979"
                                 z3="1.558057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.193984"
                                 y3="-0.555773"
                                 z3="-0.714335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.904415"
                                 y3="-1.255074"
                                 z3="-1.090502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.929296"
                                 y3="-2.078201"
                                 z3="-3.171007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.994923"
                                 y3="-2.069926"
                                 z3="-2.243444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.895722"
                                 y3="-0.55315"
                                 z3="1.341677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.555714"
                                 y3="3.72222"
                                 z3="2.868354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.599792"
                                 y3="3.056627"
                                 z3="3.861554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.777469"
                                 y3="0.814074"
                                 z3="1.154127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.411913"
                                 y3="1.08366"
                                 z3="-0.194325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.243033"
                                 y3="0.473184"
                                 z3="-0.692474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.008741"
                                 y3="1.41473"
                                 z3="1.789051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.248323"
                                 y3="2.375082"
                                 z3="-2.163402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.686982"
                                 y3="0.175492"
                                 z3="0.025337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.960154"
                                 y3="-1.295403"
                                 z3="-3.683325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.525806"
                                 y3="-1.888425"
                                 z3="2.989322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.196163"
                                 y3="-1.413008"
                                 z3="-0.990968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.582607"
                                 y3="-0.634269"
                                 z3="2.243052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.075513"
                                 y3="-0.190665"
                                 z3="-1.738426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.72296"
                                 y3="-1.23983"
                                 z3="-0.362706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.985954"
                                 y3="-2.705118"
                                 z3="-4.067472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.496542"
                                 y3="-1.581056"
                                 z3="3.106664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.882117"
                                 y3="-2.68863"
                                 z3="-2.414692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.118213"
                                 y3="4.641335"
                                 z3="2.440331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.538601"
                                 y3="3.937507"
                                 z3="3.315741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.02151"
                                 y3="2.109155"
                                 z3="4.238455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.622331"
                                 y3="2.855462"
                                 z3="3.39222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.436179"
                                 y3="3.729615"
                                 z3="4.723539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.018131"
                                 y3="1.738787"
                                 z3="-0.824667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.911479"
                                 y3="0.639041"
                                 z3="-1.723049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.922535"
                                 y3="1.098605"
                                 z3="1.252554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.084773"
                                 y3="1.092543"
                                 z3="2.838409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.974114"
                                 y3="2.519099"
                                 z3="1.753096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a55" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H21N7O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.3549999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19,29H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,31,29,27,28,20,21,25,26,23,24,34,35,33,22,17,18,14,15,16,19,30,13,12,10,9,8,11,7,2,4,5,6,3,1/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.2,25.2,26.2,27.2,28.2,31.1,32.1,33.1,34.1/rA:57SO1OO1O1O1NN2N2N2NN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;;;s9;s8s14;s2s7s14;s7;s1;s3s4s15;s17;s17;s10;s18;s18;s22s23;s22s24;s20;s21;s27s28;s11s12s13;s3;s31;s12;s33;s13s34;s33;s14;s20;s21;s23;s24;s25;s26;s27;s28;s11;s29;s31;s31;s32;s32;s32;s34;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1707288 0.0377207 0.0351714</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= 371 371 372 374 375 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 34453 NPrTT= 177533 LenC2= 23080 LenP2D= 67104.</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= 410 RedAO= T EigKep= 7.16D-04 NBF= 410</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 410 1.00D-06 EigRej= -1.00D+00 NBFU= 410</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= 374 374 374 374 375 MxSgAt= 57 MxSgA2= 57.</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">-2043.05644028885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2041.72792886030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.328511428546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2041.94419037830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216261518004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2041.49583269106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.448357687242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.54956587208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.053733181019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.88834838055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338782508469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.93796937628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049620995734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.98650239889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048533022603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99108404465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004581645763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99172910349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000645058835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99184369522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114591732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99185395794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010262722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99188817665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034218709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99189862775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010451100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99189172255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006905197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99190209021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010367662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99190260944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000519230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99190262242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99190262358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99190262373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.99190262378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-2043.99190262</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.037825103713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.237881869807e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.500340524197e+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=      527884 IEndB=      527884 NGot=   939524096 MDV=   939181363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939181363 LenY=   939012822</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">9.86619085e-01 2.35132073e+00 1.60056080e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">16 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.048288507 0.082853414 0.071362867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004830915 -0.057588751 -0.057762073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011753279 -0.010808836 0.010312919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040416678 0.040921270 -0.044856564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033413499 -0.170322611 0.061904439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.127678760 0.029899141 -0.146649081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002686289 -0.016099866 -0.011011298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449989 0.014239165 0.017524781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013145360 -0.020341808 -0.048908904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024188091 0.014423260 0.044757715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016944704 0.028912950 0.040998814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006725652 -0.016325040 -0.008410810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002209638 -0.013106378 0.005144444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012207004 0.018083591 -0.000582386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015022253 -0.002592464 -0.012154959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003828520 0.056670344 0.055277080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017671221 0.007174102 -0.005520402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053798153 0.030811959 -0.013255897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041877427 -0.039113364 0.029728134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006413670 0.008592588 0.005980240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004118063 -0.005272509 -0.010824549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015920797 0.004647917 -0.002820702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165583 -0.014362059 0.010804163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013297719 0.006934212 -0.010784717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003990316 0.001573110 0.000847411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812544 0.002138848 -0.003134960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004955982 0.002556277 0.007442117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003932004 -0.006643233 -0.005276363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010661861 -0.004932965 0.001948528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001530121 0.018721050 -0.002039898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008278635 0.003408849 0.008948136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011510219 -0.002525214 -0.002621203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002597862 -0.004939802 -0.001974727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934979 0.004349917 0.001040483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109666 -0.002537811 -0.005388577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006712995 -0.000477130 0.014247300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211135 -0.010601702 0.009329882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002571018 0.000816476 -0.001300419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341173 0.001402551 0.002161712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001301638 0.000717986 -0.001748212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002952874 -0.003210023 0.002985413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002344641 -0.000195777 0.001245568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790124 0.002059145 -0.001296014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434452 0.001186302 0.002829069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978499 -0.002129474 -0.002127190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004257020 0.000610232 -0.011066770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004280418 -0.001853237 0.000914083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001833161 0.001639859 0.001719019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005933803 0.005757726 0.000051251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052320 -0.002763873 0.002954972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000262396 0.001539647 -0.001721080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468710 0.004324546 0.004060575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327881 0.006143236 0.000315654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356885 -0.000462619 0.001230293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002499033 0.002961573 -0.001353322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028318 -0.001116742 -0.003898534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001534280 0.004252046 0.000422545</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.170322611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027402724</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">-2044.09195646853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197666756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020199034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197531693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001350626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197688539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001568458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197702558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197706121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197706300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197706335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09197706334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-2044.09197706</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.035539187125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.217576226621e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.400897593860e+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=      527884 IEndB=      527884 NGot=   939524096 MDV=   939181363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939181363 LenY=   939012822</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="410">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410</array>
                     <array dataType="xsd:string" dictRef="x:label" size="410">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="410">-88.323370 -18.818291 -18.785325 -18.781073 -18.776967 -18.775253 -14.104977 -14.081532 -14.078729 -14.075594 -14.052710 -14.020397 -14.019426 -10.049012 -10.042784 -10.023557 -9.982825 -9.978726 -9.978512 -9.978225 -9.971259 -9.968053 -9.967184 -9.966122 -9.950234 -9.947361 -9.945673 -9.941711 -9.928813 -9.916618 -9.915826 -9.915133 -9.914411 -9.913746 -9.908148 -9.902429 -7.913430 -5.933052 -5.932214 -5.930461 -1.023639 -1.012636 -0.995298 -0.978773 -0.971126 -0.944209 -0.938757 -0.896947 -0.848091 -0.837031 -0.832522 -0.824610 -0.776684 -0.772187 -0.735760 -0.725522 -0.718180 -0.715984 -0.692395 -0.687053 -0.674461 -0.671303 -0.642388 -0.625338 -0.608472 -0.598106 -0.589218 -0.587657 -0.573494 -0.555794 -0.540690 -0.533668 -0.515364 -0.511843 -0.505954 -0.497729 -0.480868 -0.473773 -0.470232 -0.464318 -0.457248 -0.447935 -0.446617 -0.445283 -0.429500 -0.427088 -0.420488 -0.417432 -0.414756 -0.411972 -0.409514 -0.406411 -0.402753 -0.399660 -0.395908 -0.394448 -0.389023 -0.386436 -0.381694 -0.379820 -0.374302 -0.371996 -0.360054 -0.353357 -0.352423 -0.347951 -0.345387 -0.340874 -0.335649 -0.331514 -0.331039 -0.314803 -0.308650 -0.305723 -0.290904 -0.288775 -0.285388 -0.272509 -0.268466 -0.267867 -0.265570 -0.263076 -0.259049 -0.254515 -0.249895 -0.247464 -0.236719 -0.236091 -0.225238 -0.217093 -0.213827 -0.210510 -0.140764 -0.129866 -0.105933 -0.084846 -0.077961 -0.074334 -0.068861 -0.060642 -0.046424 -0.027540 -0.023806 -0.010784 0.004428 0.008390 0.037237 0.059039 0.059471 0.071222 0.075348 0.075694 0.084261 0.086541 0.088991 0.093540 0.096985 0.102192 0.103820 0.110659 0.116646 0.121658 0.125573 0.127175 0.134222 0.134935 0.137128 0.142625 0.144459 0.149519 0.154015 0.154911 0.159071 0.160473 0.165277 0.169762 0.174510 0.177598 0.179998 0.185141 0.187077 0.190564 0.191998 0.195770 0.205900 0.214638 0.223868 0.226005 0.226560 0.229470 0.230895 0.235747 0.243514 0.246279 0.249808 0.252903 0.254301 0.260336 0.262487 0.264595 0.264704 0.271923 0.274002 0.276179 0.281123 0.284088 0.292273 0.295447 0.299570 0.302469 0.303942 0.309727 0.316289 0.319609 0.321697 0.325008 0.328218 0.331585 0.334966 0.337770 0.340414 0.347260 0.347403 0.351048 0.353472 0.354658 0.357422 0.360492 0.365125 0.371132 0.374485 0.377062 0.380744 0.384441 0.385429 0.389197 0.389483 0.394548 0.395257 0.398650 0.403711 0.410523 0.414960 0.415584 0.422307 0.422630 0.426870 0.433385 0.439185 0.441841 0.449286 0.452738 0.458511 0.463349 0.465211 0.469505 0.480543 0.488033 0.489340 0.489703 0.496137 0.506352 0.509620 0.524128 0.536220 0.544713 0.550931 0.567343 0.569747 0.570299 0.575504 0.582746 0.587608 0.593034 0.599060 0.603099 0.610453 0.616373 0.620994 0.626704 0.629617 0.632193 0.642340 0.651424 0.653880 0.658902 0.673410 0.683009 0.691258 0.693536 0.708833 0.715708 0.715979 0.733397 0.738296 0.744599 0.760688 0.764436 0.769312 0.776581 0.792988 0.797883 0.801677 0.815597 0.821481 0.830195 0.835711 0.851428 0.859613 0.860366 0.871122 0.874430 0.880085 0.886575 0.889045 0.904306 0.906180 0.918660 0.923579 0.925320 0.947317 0.949513 0.953144 0.960048 0.972611 0.985366 0.989568 0.990836 1.011033 1.019366 1.023487 1.031091 1.033638 1.048170 1.052136 1.063945 1.071122 1.083480 1.088921 1.091077 1.117166 1.127179 1.133002 1.138562 1.170231 1.185973 1.210863 1.229252 1.234394 1.236625 1.256203 1.267711 1.295033 1.318019 1.329799 1.331488 1.360310 1.393957 1.423142 1.431774 1.437182 1.459232 1.472935 1.482917 1.493709 1.518827 1.588336 1.666666 1.697882 1.747198 5.047574 5.076873 5.129154 7.377253 22.244452 22.277888 22.334840 22.366072 22.420654 22.439883 22.480694 22.500774 22.510859 22.541738 22.545128 22.549838 22.586606 22.597776 22.604498 22.612048 22.623845 22.651127 22.663676 22.673656 22.683718 22.745602 22.762297 31.409277 31.448155 31.459511 31.500248 31.511245 31.525617 31.544037 41.420738 41.442246 41.497954 41.520782 41.543782 191.617951</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="410">121.098457 29.115502 29.116675 29.118227 29.118590 29.117000 22.044416 22.045948 22.046572 22.044767 22.044848 22.045482 22.045483 15.955681 15.956194 15.957374 15.951166 15.953277 15.957072 15.953780 15.954825 15.956506 15.959611 15.955723 15.954384 15.954124 15.954397 15.954235 15.954184 15.955783 15.955680 15.954482 15.954474 15.956114 15.955277 15.956797 18.408769 17.471578 17.476405 17.478064 2.384021 2.212950 2.546066 2.159700 2.439918 2.805612 1.877547 2.849464 2.007100 2.073349 1.777764 1.670706 1.625537 1.851950 1.866306 1.793221 1.650230 1.595906 1.758645 1.625467 1.556642 2.123368 1.961004 1.853164 1.689516 1.626809 1.557153 1.599203 1.855819 1.620450 1.574065 1.643861 1.535852 1.492769 1.668502 1.594680 1.554536 1.275221 1.676836 1.528557 1.909030 1.572475 1.282583 1.598984 1.628575 1.355837 1.516704 1.300040 1.213912 1.606764 1.582416 2.296703 1.694329 1.534223 1.597254 1.640370 1.570188 1.408878 1.281584 1.322305 1.462998 1.476573 1.486063 1.543032 1.292145 1.357283 1.679114 1.443561 1.348666 1.428206 1.332014 1.387485 1.352260 1.846445 1.837530 1.859807 1.725577 1.635530 2.051820 1.695474 1.763374 1.850598 1.978193 2.194775 2.340406 2.461109 2.181474 1.247393 1.729674 1.920035 1.721898 1.858532 1.918277 2.088199 3.200192 1.747412 1.984550 1.847073 1.992221 1.895014 1.391015 1.925138 2.457485 2.820805 2.256880 2.898941 2.298365 2.634659 2.203253 1.657888 1.756642 1.510594 1.256798 1.304802 1.302239 1.300934 1.777028 1.506047 1.182679 1.942059 1.268928 1.327651 1.423628 1.195980 1.433371 1.273874 1.516083 1.575030 1.703329 1.546873 1.532654 1.521092 1.492217 1.574691 1.404864 1.511143 1.097171 1.652323 1.418691 1.020778 1.773898 1.532621 1.794313 2.021899 1.682816 1.210889 1.413089 1.426233 1.520990 1.549047 1.456793 1.433381 1.379880 1.470882 1.857457 1.869808 1.539674 1.587278 1.615031 1.485537 1.666516 1.641992 1.661741 1.659238 1.662058 1.543990 1.688185 1.693611 1.655236 1.668551 1.895331 1.942915 1.560912 1.477127 1.485664 1.523300 1.910642 1.861057 1.456680 1.982924 1.665368 1.637815 1.667237 1.844481 2.121374 1.755656 1.591967 1.723192 1.695551 1.992799 1.969865 2.288354 1.769126 1.942214 2.006241 2.146234 1.985999 2.065875 1.920960 1.903611 2.020565 1.888948 2.285769 2.042132 2.261491 2.132598 2.377510 2.277105 2.147478 1.773595 2.129298 2.371284 2.353092 2.152351 1.795354 2.415697 2.604965 2.097441 2.448420 1.995855 2.867755 2.169464 2.258635 2.056715 2.316410 2.269610 3.227229 2.747648 2.548488 2.169967 2.134898 2.456678 2.475738 2.919582 2.475940 2.680124 2.618927 2.813957 2.099812 2.275491 2.220492 2.261180 2.210037 2.087640 2.143872 2.112376 2.166025 2.379293 2.314985 2.300469 2.412440 2.543158 2.328376 2.456512 2.365372 2.483469 2.370969 2.425703 2.457279 2.604979 2.593099 2.523023 2.488352 2.669308 2.551173 2.711554 2.694138 2.802343 2.661610 2.808914 2.816401 2.643100 2.934156 2.873734 2.807179 2.820816 2.855052 2.892752 2.874594 2.904555 2.749612 2.806544 2.721607 2.970573 2.800380 2.791593 2.830560 2.819147 2.916642 2.979456 2.906326 3.018573 3.031279 2.609325 2.900602 2.933788 2.605790 2.589990 2.873888 2.825845 2.863829 2.832022 2.618208 2.744479 2.634994 3.008179 2.729726 2.899611 2.644949 2.684388 3.404822 2.962095 2.798504 3.065246 3.070560 3.117279 2.924843 4.294384 4.489055 3.885478 3.632289 3.719526 3.651347 3.140896 4.026535 4.206858 4.572676 5.036604 5.084763 5.356030 13.857553 13.831194 13.868873 29.748763 57.409100 57.410113 57.406202 57.412801 57.402961 57.406592 57.406545 57.404913 57.410436 57.407091 57.409051 57.406044 57.403516 57.394745 57.382003 57.391419 57.392458 57.382758 57.386234 57.396191 57.396672 57.384248 57.381542 80.090572 80.071184 80.087722 80.048581 80.073356 80.069859 80.046202 105.854998 105.852590 105.848587 105.843558 105.840194 495.411650</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.035539187125D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21279.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T09:57:00.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="410">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="410">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="410">0.74090 1.22758 0.97494 1.00618 1.15803 0.36749 1.80082 1.80023 1.79820 0.20772 0.20772 0.20847 0.76382 0.75409 0.72618 0.40123 0.32954 0.35678 1.13245 0.85918 0.97827 0.82876 1.25934 1.06248 1.09007 0.38614 0.25850 0.27224 1.13236 0.85929 0.95203 0.88051 1.21195 1.18515 1.04176 0.41665 0.37502 0.17615 1.13244 0.85921 0.97287 0.84133 1.07092 1.09882 1.24245 0.31078 0.30279 0.37721 1.13251 0.85906 0.95578 1.02186 1.23911 0.99146 1.18731 0.46137 0.28607 0.43459 1.13253 0.85901 0.96153 1.01840 1.11896 1.22153 1.07303 0.35318 0.43392 0.32264 1.15927 0.83087 0.83148 0.76097 1.01360 1.01106 1.02260 0.21404 0.22722 0.23971 1.15996 0.82998 0.90882 0.80808 1.00677 0.85846 0.98709 0.09460 0.09305 0.20985 1.16001 0.82995 0.91369 0.84595 0.87725 0.95573 0.99599 0.04597 0.25180 0.10329 1.15981 0.83015 0.89450 0.83962 0.91104 0.97602 0.99624 0.08010 0.29270 0.13760 1.15922 0.83099 0.80983 0.83659 1.16109 0.96480 0.97470 0.46711 0.20294 0.28086 1.15974 0.83033 0.88662 0.73663 0.88897 1.01429 1.02767 0.23734 0.10310 0.19490 1.15971 0.83037 0.88435 0.73268 0.93287 0.95270 1.05517 0.31601 -0.01018 0.22732 1.17426 0.81389 0.72780 0.70244 0.83589 0.87046 0.93558 0.09571 0.13915 0.17290 1.17426 0.81396 0.76309 0.41183 0.86867 0.86692 0.86307 0.03593 0.08822 0.09707 1.17449 0.81400 0.79158 0.23916 0.85673 0.83251 0.81547 0.08569 0.09233 0.11005 1.17437 0.81407 0.76805 0.28059 0.79205 0.87095 0.92045 -0.02973 0.04313 -0.07209 1.17418 0.81391 0.74758 0.53097 0.86992 0.91443 0.90805 -0.03648 0.09576 0.12202 1.17447 0.81385 0.80419 0.19076 0.82712 0.85560 0.82495 0.12261 0.11886 0.04611 1.17432 0.81408 0.75130 0.53932 0.89864 0.86460 0.87581 0.08917 0.20400 0.17040 1.17432 0.81408 0.75089 0.54741 0.90804 0.83545 0.89936 0.08597 0.15107 0.18549 1.17440 0.81390 0.77453 0.35502 0.86121 0.85073 0.86537 -0.08931 -0.02781 0.03447 1.17438 0.81401 0.75565 0.53886 0.90619 0.88286 0.82782 -0.07389 0.20038 0.19277 1.17441 0.81396 0.76289 0.51545 0.96118 0.83327 0.80959 0.06124 0.04049 0.14645 1.17432 0.81408 0.75069 0.54917 0.94294 0.85762 0.83864 0.16382 0.11146 0.17338 1.17432 0.81407 0.75006 0.55559 0.90074 0.89222 0.84893 0.02775 0.22467 0.21486 1.17439 0.81411 0.75625 0.51719 0.89396 0.83591 0.89050 0.05598 0.10835 0.15331 1.17439 0.81410 0.75586 0.52581 0.89147 0.84615 0.88274 0.04239 0.19516 0.10162 1.17438 0.81415 0.75621 0.51882 0.91163 0.83910 0.87235 0.16826 0.13765 0.05357 1.17444 0.81437 0.78321 0.24122 0.80113 0.85542 0.86399 0.17265 -0.01202 0.20593 1.17443 0.81419 0.75393 0.59275 0.86105 0.83765 0.88754 0.06908 0.11540 0.14759 1.17419 0.81439 0.72773 0.67159 0.86604 0.92903 0.94236 0.11384 0.21297 0.23010 1.17448 0.81407 0.77915 0.32550 0.76384 0.86727 0.91066 0.14082 -0.02065 -0.01045 1.17429 0.81417 0.75134 0.48589 0.82736 0.93777 0.89028 0.20840 0.19860 0.00556 1.17445 0.81413 0.77468 0.46375 0.77211 0.87743 0.92856 0.19377 0.08462 0.16597 1.17416 0.81430 0.72591 0.71747 0.91740 0.94366 0.89234 0.19077 0.23851 0.17075 0.48649 0.19370 0.51125 0.20734 0.50748 0.19702 0.50676 0.20768 0.50329 0.20646 0.51235 0.22730 0.51251 0.22479 0.51775 0.24795 0.51759 0.24782 0.46848 0.14968 0.51863 0.24551 0.51175 0.26033 0.51416 0.26078 0.50895 0.25504 0.50880 0.23540 0.51052 0.26552 0.51552 0.24142 0.51513 0.24360 0.50706 0.25433 0.50530 0.23563 0.50809 0.25795</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">S O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C 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="57">1.170080 -0.127425 -0.230855 -0.208811 -0.569122 -0.494728 -0.310829 0.043353 0.020381 -0.117797 -0.688139 -0.079596 -0.080987 -0.468079 0.016981 0.187975 0.438143 -0.140337 0.221487 -0.381652 -0.352093 0.387480 -0.219024 -0.118920 -0.376127 -0.403212 -0.199960 -0.229691 -0.246122 0.099672 -0.253596 -0.682235 0.255311 -0.293660 -0.249486 -0.785274 0.319809 0.281413 0.295503 0.285567 0.290255 0.260350 0.262700 0.234305 0.234588 0.381842 0.235866 0.227917 0.225060 0.236008 0.255802 0.223957 0.243052 0.241271 0.238607 0.259065 0.233960</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="410">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <atom elementType="C"
                        id="a26"
                        x3="-1.19398363"
                        y3="-0.55577274"
                        z3="-0.71433532"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.90441519"
                        y3="-1.25507398"
                        z3="-1.09050229"/>
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                        id="a28"
                        x3="6.92929603"
                        y3="-2.07820136"
                        z3="-3.17100703"/>
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                        id="a29"
                        x3="7.99492309"
                        y3="-2.06992587"
                        z3="-2.24344367"/>
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                        id="a30"
                        x3="-5.89572242"
                        y3="-0.5531498"
                        z3="1.34167653"/>
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                        id="a31"
                        x3="3.55571412"
                        y3="3.72221989"
                        z3="2.86835433"/>
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                        id="a32"
                        x3="2.59979205"
                        y3="3.05662748"
                        z3="3.86155412"/>
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                        id="a33"
                        x3="-7.77746899"
                        y3="0.81407382"
                        z3="1.15412657"/>
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                        id="a34"
                        x3="-7.41191271"
                        y3="1.08366032"
                        z3="-0.19432486"/>
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                        id="a35"
                        x3="-6.24303307"
                        y3="0.47318402"
                        z3="-0.69247364"/>
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                        id="a36"
                        x3="-9.00874053"
                        y3="1.41473007"
                        z3="1.78905133"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.24832254"
                        y3="2.37508228"
                        z3="-2.16340169"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.68698238"
                        y3="0.17549233"
                        z3="0.02533716"/>
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                        id="a39"
                        x3="4.96015438"
                        y3="-1.29540271"
                        z3="-3.68332517"/>
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                        id="a40"
                        x3="-1.52580558"
                        y3="-1.88842491"
                        z3="2.98932235"/>
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                        id="a41"
                        x3="-3.19616295"
                        y3="-1.413008"
                        z3="-0.9909685"/>
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                        id="a42"
                        x3="0.58260693"
                        y3="-0.63426929"
                        z3="2.24305188"/>
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                        id="a43"
                        x3="-1.07551259"
                        y3="-0.19066546"
                        z3="-1.73842563"/>
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                        id="a44"
                        x3="8.72296047"
                        y3="-1.23983025"
                        z3="-0.36270623"/>
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                        id="a45"
                        x3="6.9859544"
                        y3="-2.70511783"
                        z3="-4.06747199"/>
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                        id="a46"
                        x3="-5.4965422"
                        y3="-1.58105574"
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                        id="a47"
                        x3="8.88211721"
                        y3="-2.68862999"
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                        x3="3.11821321"
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                        id="a49"
                        x3="4.5386013"
                        y3="3.93750689"
                        z3="3.31574138"/>
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                        x3="3.0215104"
                        y3="2.1091554"
                        z3="4.23845488"/>
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                        id="a51"
                        x3="1.62233145"
                        y3="2.85546198"
                        z3="3.39221959"/>
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                        id="a52"
                        x3="2.43617941"
                        y3="3.72961506"
                        z3="4.72353931"/>
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                        id="a53"
                        x3="-8.01813054"
                        y3="1.738787"
                        z3="-0.82466681"/>
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                        id="a54"
                        x3="-5.91147896"
                        y3="0.63904126"
                        z3="-1.72304915"/>
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                        id="a55"
                        x3="-9.92253466"
                        y3="1.0986051"
                        z3="1.25255402"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.08477263"
                        y3="1.09254328"
                        z3="2.8384089"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.9741136"
                        y3="2.51909868"
                        z3="1.75309559"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.3549999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19,29H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,31,29,27,28,20,21,25,26,23,24,34,35,33,22,17,18,14,15,16,19,30,13,12,10,9,8,11,7,2,4,5,6,3,1/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.2,25.2,26.2,27.2,28.2,31.1,32.1,33.1,34.1/rA:57SO1OO1O1O1NN2N2N2NN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;;;s9;s8s14;s2s7s14;s7;s1;s3s4s15;s17;s17;s10;s18;s18;s22s23;s22s24;s20;s21;s27s28;s11s12s13;s3;s31;s12;s33;s13s34;s33;s14;s20;s21;s23;s24;s25;s26;s27;s28;s11;s29;s31;s31;s32;s32;s32;s34;s35;s36;s36;s36;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270997</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H21N7O5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.94659"
                        y3="-2.64868"
                        z3="1.57831"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.13959"
                        y3="-0.02807"
                        z3="-3.46399"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.88811"
                        y3="2.7846"
                        z3="1.7466"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.94854"
                        y3="3.45705"
                        z3="0.61588"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.58582"
                        y3="-3.39249"
                        z3="2.97856"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.5515"
                        y3="-3.46577"
                        z3="0.32103"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.54826"
                        y3="0.34366"
                        z3="-1.55772"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.52122"
                        y3="1.13627"
                        z3="-0.38529"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.15901"
                        y3="0.82303"
                        z3="-1.27406"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.09096"
                        y3="0.33795"
                        z3="-0.07508"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.11928"
                        y3="-1.34926"
                        z3="2.17862"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-7.02024"
                        y3="-0.02485"
                        z3="1.92351"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-5.4549"
                        y3="-0.34612"
                        z3="0.06276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4838"
                        y3="1.48878"
                        z3="-1.54949"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.37223"
                        y3="1.7931"
                        z3="-0.36392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.38242"
                        y3="0.50661"
                        z3="-2.36057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.70377"
                        y3="-0.47366"
                        z3="-1.80193"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.42864"
                        y3="-1.67088"
                        z3="1.02309"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98813"
                        y3="2.7504"
                        z3="0.69575"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.76629"
                        y3="-0.4560"
                        z3="-0.86216"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.77972"
                        y3="-1.28616"
                        z3="-2.96254"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.14689"
                        y3="-0.34021"
                        z3="0.22481"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.41439"
                        y3="-1.49178"
                        z3="1.97574"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.35908"
                        y3="-1.23304"
                        z3="-0.31177"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.2523"
                        y3="-0.80979"
                        z3="1.55806"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.19398"
                        y3="-0.55577"
                        z3="-0.71434"/>
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                        id="a27"
                        x3="7.90442"
                        y3="-1.25507"
                        z3="-1.0905"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.9293"
                        y3="-2.0782"
                        z3="-3.17101"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.99492"
                        y3="-2.06993"
                        z3="-2.24344"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.89572"
                        y3="-0.55315"
                        z3="1.34168"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.55571"
                        y3="3.72222"
                        z3="2.86835"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.59979"
                        y3="3.05663"
                        z3="3.86155"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.77747"
                        y3="0.81407"
                        z3="1.15413"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.41191"
                        y3="1.08366"
                        z3="-0.19433"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.24303"
                        y3="0.47318"
                        z3="-0.69247"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-9.00874"
                        y3="1.41473"
                        z3="1.78905"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.24832"
                        y3="2.37508"
                        z3="-2.1634"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.68698"
                        y3="0.17549"
                        z3="0.02534"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.96015"
                        y3="-1.2954"
                        z3="-3.68333"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.52581"
                        y3="-1.88843"
                        z3="2.98932"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.19616"
                        y3="-1.41301"
                        z3="-0.99097"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.58261"
                        y3="-0.63427"
                        z3="2.24305"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.07551"
                        y3="-0.19067"
                        z3="-1.73843"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.72296"
                        y3="-1.23983"
                        z3="-0.36271"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.98595"
                        y3="-2.70512"
                        z3="-4.06747"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.49654"
                        y3="-1.58106"
                        z3="3.10666"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.88212"
                        y3="-2.68863"
                        z3="-2.41469"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.11821"
                        y3="4.64133"
                        z3="2.44033"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.5386"
                        y3="3.93751"
                        z3="3.31574"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.02151"
                        y3="2.10915"
                        z3="4.23846"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.62233"
                        y3="2.85546"
                        z3="3.39222"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.43618"
                        y3="3.72962"
                        z3="4.72354"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.01813"
                        y3="1.73879"
                        z3="-0.82467"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.91148"
                        y3="0.63904"
                        z3="-1.72305"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.92253"
                        y3="1.09861"
                        z3="1.25255"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.08477"
                        y3="1.09254"
                        z3="2.83841"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.97411"
                        y3="2.5191"
                        z3="1.7531"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C23H21N7O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.3549999999996</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/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19,29H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,31,29,27,28,20,21,25,26,23,24,34,35,33,22,17,18,14,15,16,19,30,13,12,10,9,8,11,7,2,4,5,6,3,1/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.2,25.2,26.2,27.2,28.2,31.1,32.1,33.1,34.1/rA:57SO1OO1O1O1NN2N2N2NN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;;;s9;s8s14;s2s7s14;s7;s1;s3s4s15;s17;s17;s10;s18;s18;s22s23;s22s24;s20;s21;s27s28;s11s12s13;s3;s31;s12;s33;s13s34;s33;s14;s20;s21;s23;s24;s25;s26;s27;s28;s11;s29;s31;s31;s32;s32;s32;s34;s35;s36;s36;s36;/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-6614.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=000270997-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270997</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000165 0.000041 0.087760 0.022877</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.269553e-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">3695.2334656819</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">410</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">960</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">410</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">132</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H21N7O5S</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="-4.282887"
                                 y3="-1.705215"
                                 z3="1.672418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.831006"
                                 y3="-1.722756"
                                 z3="-2.410568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.712454"
                                 y3="3.392393"
                                 z3="0.662338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.088893"
                                 y3="3.302826"
                                 z3="-1.02547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.261243"
                                 y3="-1.609623"
                                 z3="3.295528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.678452"
                                 y3="-3.077216"
                                 z3="0.913839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.851878"
                                 y3="-0.364178"
                                 z3="-0.71691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.645079"
                                 y3="0.914993"
                                 z3="-0.147276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.515254"
                                 y3="0.040165"
                                 z3="-1.424527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.175719"
                                 y3="0.235309"
                                 z3="-0.189976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.460345"
                                 y3="-0.33587"
                                 z3="1.269232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-7.176766"
                                 y3="0.584006"
                                 z3="-0.011598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.296515"
                                 y3="-0.574518"
                                 z3="-1.078535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.910712"
                                 y3="0.529494"
                                 z3="-1.720197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.562683"
                                 y3="1.43771"
                                 z3="-0.70158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.884145"
                                 y3="-0.688038"
                                 z3="-1.711354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.974262"
                                 y3="-1.138403"
                                 z3="-0.265575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.621332"
                                 y3="-1.082923"
                                 z3="1.02394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.040709"
                                 y3="2.784346"
                                 z3="-0.383822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.825959"
                                 y3="-0.594145"
                                 z3="0.729819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.225143"
                                 y3="-2.426389"
                                 z3="-0.805107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.140494"
                                 y3="-0.248231"
                                 z3="0.150401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.808355"
                                 y3="-0.395774"
                                 z3="1.937837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.256368"
                                 y3="-1.38812"
                                 z3="-0.299707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.542346"
                                 y3="0.027303"
                                 z3="1.481477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.990778"
                                 y3="-0.961208"
                                 z3="-0.740419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.929423"
                                 y3="-1.345371"
                                 z3="1.181513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.336298"
                                 y3="-3.160887"
                                 z3="-0.338026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.192839"
                                 y3="-2.630794"
                                 z3="0.652601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.997382"
                                 y3="-0.116689"
                                 z3="0.004051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.227247"
                                 y3="4.756279"
                                 z3="1.052656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.048738"
                                 y3="4.651341"
                                 z3="2.02392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.705618"
                                 y3="0.875378"
                                 z3="-1.238198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.06013"
                                 y3="0.432202"
                                 z3="-2.426293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.859742"
                                 y3="-0.294108"
                                 z3="-2.289709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.995022"
                                 y3="1.660534"
                                 z3="-1.268433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.863959"
                                 y3="0.964561"
                                 z3="-2.733306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.614064"
                                 y3="0.398538"
                                 z3="1.132802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.567666"
                                 y3="-2.840343"
                                 z3="-1.571702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.147136"
                                 y3="-0.221717"
                                 z3="2.963516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.950956"
                                 y3="-1.927973"
                                 z3="-0.948183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.148646"
                                 y3="0.566215"
                                 z3="2.136605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.645151"
                                 y3="-1.167384"
                                 z3="-1.757343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.584908"
                                 y3="-0.922727"
                                 z3="1.950699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.528166"
                                 y3="-4.15526"
                                 z3="-0.755512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.030586"
                                 y3="-0.076179"
                                 z3="2.084525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.051947"
                                 y3="-3.209336"
                                 z3="1.008208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.94809"
                                 y3="5.30565"
                                 z3="0.136334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.113131"
                                 y3="5.214215"
                                 z3="1.519641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.320757"
                                 y3="4.050752"
                                 z3="2.908738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.173513"
                                 y3="4.194517"
                                 z3="1.532528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.76238"
                                 y3="5.662763"
                                 z3="2.36703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.48176"
                                 y3="0.643949"
                                 z3="-3.411896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.318171"
                                 y3="-0.66493"
                                 z3="-3.166472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.80244"
                                 y3="1.073567"
                                 z3="-1.744172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.30129"
                                 y3="1.91837"
                                 z3="-0.243514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.878494"
                                 y3="2.590824"
                                 z3="-1.854185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a55" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H21N7O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.3549999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19,29H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,31,29,27,28,20,21,25,26,23,24,34,35,33,22,17,18,14,15,16,19,30,13,12,10,9,8,11,7,2,4,5,6,3,1/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.2,25.2,26.2,27.2,28.2,31.1,32.1,33.1,34.1/rA:57SO1OO1O1O1NN2N2N2NN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;;;s9;s8s14;s2s7s14;s7;s1;s3s4s15;s17;s17;s10;s18;s18;s22s23;s22s24;s20;s21;s27s28;s11s12s13;s3;s31;s12;s33;s13s34;s33;s14;s20;s21;s23;s24;s25;s26;s27;s28;s11;s29;s31;s31;s32;s32;s32;s34;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1707288 0.0377207 0.0351714</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= 34453 NPrTT= 177533 LenC2= 23080 LenP2D= 67104.</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= 410 RedAO= T EigKep= 7.16D-04 NBF= 410</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 410 1.00D-06 EigRej= -1.00D+00 NBFU= 410</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= 374 374 374 374 375 MxSgAt= 57 MxSgA2= 57.</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">-2043.10202421225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2042.86428776522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.237736447033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2031.61355362153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.250734143691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2042.99225407435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.378700452819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.73667512930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.744421054952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2043.42490900033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.311766128964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.06718882010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.642279819761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.07535790568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008169085588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.08784282624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012484920559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09155255363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003709727392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09195731535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404761713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09198755692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030241575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09199347287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005915948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09200929320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015820332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09193973210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069561105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09202930302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089570927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09202498004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004322986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09203041035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005430317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09203147404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001063687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09203152877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09203153093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09203153188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09203153197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2044.09203153197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-2044.09203153</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">2.035538776244e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.217576132944e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.400897055983e+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=      528556 IEndB=      528556 NGot=   939524096 MDV=   939180691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939180691 LenY=   939012150</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 939523112 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 530000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 1.09D+03 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 4.27D+02 3.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 2.02D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.75D-03 3.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 4.31D-07 4.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 4.59D-11 5.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 8.75D-15 1.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 867 with 174 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 387.67 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">531.781 -63.491 319.039 23.675 16.158 312.197</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">813.605 -113.567 640.572 53.281 85.348 741.442</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">PT13192.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T10:52:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-88.32338 -18.81829 -18.78531 -18.78107 -18.77697 -18.77527 -14.10498 -14.08154 -14.07872 -14.07558 -14.05272 -14.02040 -14.01943 -10.04902 -10.04278 -10.02355 -9.98283 -9.97873 -9.97852 -9.97823 -9.97126 -9.96806 -9.96718 -9.96612 -9.95024 -9.94737 -9.94568 -9.94172 -9.92882 -9.91663 -9.91583 -9.91514 -9.91442 -9.91375 -9.90815 -9.90243 -7.91344 -5.93306 -5.93222 -5.93047 -1.02364 -1.01264 -0.99530 -0.97877 -0.97113 -0.94422 -0.93876 -0.89695 -0.84809 -0.83703 -0.83253 -0.82461 -0.77669 -0.77219 -0.73576 -0.72552 -0.71818 -0.71598 -0.69240 -0.68706 -0.67446 -0.67130 -0.64239 -0.62534 -0.60847 -0.59811 -0.58922 -0.58766 -0.57349 -0.55580 -0.54069 -0.53367 -0.51536 -0.51185 -0.50596 -0.49773 -0.48087 -0.47377 -0.47023 -0.46432 -0.45725 -0.44794 -0.44662 -0.44529 -0.42950 -0.42709 -0.42049 -0.41743 -0.41475 -0.41198 -0.40952 -0.40641 -0.40276 -0.39966 -0.39591 -0.39445 -0.38902 -0.38644 -0.38170 -0.37982 -0.37431 -0.37200 -0.36005 -0.35336 -0.35243 -0.34795 -0.34539 -0.34087 -0.33565 -0.33152 -0.33105 -0.31481 -0.30865 -0.30573 -0.29091 -0.28878 -0.28539 -0.27251 -0.26847 -0.26787 -0.26557 -0.26308 -0.25905 -0.25452 -0.24990 -0.24747 -0.23672 -0.23609 -0.22524 -0.21709 -0.21383 -0.21051</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="278">-0.14076 -0.12987 -0.10593 -0.08485 -0.07796 -0.07433 -0.06886 -0.06065 -0.04643 -0.02754 -0.02381 -0.01080 0.00442 0.00837 0.03724 0.05904 0.05947 0.07122 0.07535 0.07570 0.08425 0.08653 0.08898 0.09354 0.09698 0.10217 0.10383 0.11066 0.11664 0.12166 0.12557 0.12717 0.13422 0.13493 0.13712 0.14262 0.14445 0.14952 0.15402 0.15492 0.15907 0.16048 0.16528 0.16976 0.17451 0.17759 0.17999 0.18510 0.18707 0.19056 0.19199 0.19575 0.20588 0.21464 0.22387 0.22601 0.22659 0.22943 0.23088 0.23577 0.24347 0.24619 0.24981 0.25289 0.25429 0.26032 0.26247 0.26459 0.26472 0.27193 0.27399 0.27617 0.28110 0.28406 0.29227 0.29544 0.29961 0.30245 0.30393 0.30970 0.31629 0.31959 0.32168 0.32504 0.32822 0.33159 0.33497 0.33776 0.34043 0.34726 0.34740 0.35105 0.35346 0.35464 0.35742 0.36049 0.36511 0.37113 0.37447 0.37707 0.38071 0.38442 0.38544 0.38920 0.38948 0.39454 0.39522 0.39864 0.40369 0.41044 0.41495 0.41559 0.42231 0.42262 0.42686 0.43337 0.43917 0.44183 0.44930 0.45273 0.45853 0.46335 0.46522 0.46952 0.48052 0.48804 0.48933 0.48969 0.49613 0.50636 0.50964 0.52412 0.53622 0.54472 0.55093 0.56735 0.56975 0.57033 0.57548 0.58273 0.58763 0.59305 0.59906 0.60311 0.61045 0.61637 0.62100 0.62671 0.62962 0.63215 0.64236 0.65144 0.65387 0.65889 0.67344 0.68302 0.69126 0.69353 0.70882 0.71570 0.71598 0.73339 0.73830 0.74459 0.76069 0.76444 0.76930 0.77660 0.79299 0.79790 0.80166 0.81557 0.82147 0.83020 0.83565 0.85144 0.85962 0.86036 0.87112 0.87442 0.88008 0.88657 0.88904 0.90431 0.90618 0.91867 0.92357 0.92532 0.94733 0.94951 0.95313 0.96004 0.97262 0.98536 0.98956 0.99084 1.01102 1.01935 1.02348 1.03106 1.03358 1.04817 1.05210 1.06397 1.07112 1.08347 1.08890 1.09107 1.11717 1.12717 1.13299 1.13856 1.17020 1.18598 1.21087 1.22926 1.23438 1.23658 1.25621 1.26769 1.29503 1.31804 1.32981 1.33148 1.36031 1.39396 1.42313 1.43177 1.43717 1.45927 1.47297 1.48292 1.49370 1.51886 1.58834 1.66665 1.69789 1.74718 5.04755 5.07687 5.12914 7.37724 22.24445 22.27788 22.33484 22.36607 22.42066 22.43988 22.48069 22.50077 22.51085 22.54173 22.54512 22.54983 22.58661 22.59777 22.60450 22.61204 22.62384 22.65113 22.66368 22.67365 22.68372 22.74560 22.76229 31.40928 31.44815 31.45950 31.50024 31.51124 31.52561 31.54405 41.42074 41.44224 41.49795 41.52079 41.54377 191.61794</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">S O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C 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="57">0.991069 -0.182521 -0.247270 -0.235450 -0.533595 -0.480473 -0.274969 0.045862 -0.022628 -0.079928 -0.617087 -0.081056 -0.052734 -0.446382 0.034129 0.186172 0.425773 -0.062160 0.219358 -0.376957 -0.347635 0.180047 -0.230967 -0.145560 -0.318978 -0.284487 -0.201432 -0.219237 -0.243923 0.079695 -0.255266 -0.665300 0.249015 -0.283649 -0.249007 -0.767886 0.315875 0.285771 0.297684 0.296499 0.295061 0.267598 0.290069 0.230514 0.231015 0.366878 0.232248 0.234438 0.230694 0.230972 0.251745 0.221230 0.241061 0.246314 0.237587 0.257655 0.234506</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.991069 -0.182521 -0.247270 -0.235450 -0.533595 -0.480473 -0.274969 0.045862 -0.022628 -0.079928 -0.250209 -0.081056 -0.052734 -0.130507 0.034129 0.186172 0.425773 -0.062160 0.219358 -0.091186 -0.049950 0.180047 0.065533 0.149501 -0.051380 0.005582 0.029082 0.011779 -0.011675 0.079695 0.209866 0.038648 0.249015 -0.042587 -0.002693 -0.038138</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.45827990e-01 2.15524019e+00 -6.76217746e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.31781496e+02 -6.34911724e+01 3.19039317e+02 2.36754298e+01 1.61583039e+01 3.12197441e+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">-45.9046 -2.6353 0.0009 0.0015 0.0017 2.1137 3.0604 6.7405 9.7251</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">-45.9007 6.1533 9.6356 15.1508 19.0364 26.6325 33.4412 33.5945 41.5092 57.6043 68.3273 69.8108 79.1937 83.9399 85.5591 98.9003 102.3165 114.5845 162.6583 169.2357 175.2371 187.8100 196.9127 198.5145 212.8738 216.5692 227.2599 246.1938 257.1272 280.2859 292.9381 309.5541 316.9179 333.6929 347.5546 360.2425 368.0831 377.6167 407.2038 407.3597 422.2869 438.7725 440.9177 446.6194 456.8219 493.3504 513.9519 527.7822 531.4709 538.3804 575.5606 597.7698 605.1540 613.3896 613.8302 630.6954 649.6889 676.6131 692.7929 698.9089 702.7939 713.9803 736.4556 748.6718 765.8985 771.2117 772.3426 790.4714 813.1167 815.6596 821.5320 834.0116 841.4005 848.0978 856.0643 866.3144 892.2622 911.3788 933.0586 936.5446 955.1658 961.0895 973.2688 975.5265 983.7432 986.5577 989.9388 990.6424 990.7825 1001.2657 1004.8168 1013.2390 1027.8571 1029.0330 1044.0505 1046.7687 1076.1705 1093.7486 1095.3930 1099.7085 1105.2144 1108.7974 1149.0269 1156.2345 1166.8557 1174.6907 1189.8037 1192.4545 1210.1790 1237.7201 1260.1020 1277.6831 1284.1158 1284.7405 1288.5066 1316.8153 1327.9545 1346.4772 1381.7844 1384.0351 1389.1092 1391.2433 1393.5354 1394.5842 1416.1055 1424.4528 1426.7805 1448.7415 1456.3250 1458.1465 1458.8391 1461.8811 1465.6168 1483.3419 1483.9378 1521.1698 1533.3132 1550.0760 1578.6047 1592.9665 1594.7772 1596.1107 1610.1630 1650.8999 2989.4440 2994.3024 3031.4894 3053.8149 3069.3771 3090.0379 3096.0197 3122.2228 3123.4665 3133.8488 3142.9821 3145.7309 3159.3277 3164.7086 3167.8911 3176.6188 3178.8551 3187.3320 3188.1111 3194.2334 3503.5306</array>
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                        y3="-0.555773"
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                        x3="7.904415"
                        y3="-1.255074"
                        z3="-1.090502"/>
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                        y3="-2.078201"
                        z3="-3.171007"/>
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                        y3="-2.069926"
                        z3="-2.243444"/>
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                        id="a30"
                        x3="-5.895722"
                        y3="-0.55315"
                        z3="1.341677"/>
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                        id="a31"
                        x3="3.555714"
                        y3="3.72222"
                        z3="2.868354"/>
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                        id="a32"
                        x3="2.599792"
                        y3="3.056627"
                        z3="3.861554"/>
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                        id="a33"
                        x3="-7.777469"
                        y3="0.814074"
                        z3="1.154127"/>
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                        id="a34"
                        x3="-7.411913"
                        y3="1.08366"
                        z3="-0.194325"/>
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                        id="a35"
                        x3="-6.243033"
                        y3="0.473184"
                        z3="-0.692474"/>
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                        id="a36"
                        x3="-9.008741"
                        y3="1.41473"
                        z3="1.789051"/>
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                        y3="2.375082"
                        z3="-2.163402"/>
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                        y3="-1.295403"
                        z3="-3.683325"/>
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                        x3="-3.196163"
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                        id="a42"
                        x3="0.582607"
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                        id="a53"
                        x3="-8.018131"
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                        z3="-0.824667"/>
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                        id="a54"
                        x3="-5.911479"
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                        z3="-1.723049"/>
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                        id="a55"
                        x3="-9.922535"
                        y3="1.098605"
                        z3="1.252554"/>
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                        id="a56"
                        x3="-9.084773"
                        y3="1.092543"
                        z3="2.838409"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.974114"
                        y3="2.519099"
                        z3="1.753096"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.3549999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19,29H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,36,31,29,27,28,20,21,25,26,23,24,34,35,33,22,17,18,14,15,16,19,30,13,12,10,9,8,11,7,2,4,5,6,3,1/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.2,25.2,26.2,27.2,28.2,31.1,32.1,33.1,34.1/rA:57SO1OO1O1O1NN2N2N2NN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s7;;s9;s1;;;s9;s8s14;s2s7s14;s7;s1;s3s4s15;s17;s17;s10;s18;s18;s22s23;s22s24;s20;s21;s27s28;s11s12s13;s3;s31;s12;s33;s13s34;s33;s14;s20;s21;s23;s24;s25;s26;s27;s28;s11;s29;s31;s31;s32;s32;s32;s34;s35;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
