<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267643</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.78792"
                        y3="0.82134"
                        z3="0.60416"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.67612"
                        y3="1.10365"
                        z3="2.65535"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.54512"
                        y3="0.72428"
                        z3="2.14101"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.15026"
                        y3="-1.52699"
                        z3="0.75529"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.13069"
                        y3="-2.45463"
                        z3="2.18107"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.85296"
                        y3="0.36234"
                        z3="0.2115"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.19861"
                        y3="1.6556"
                        z3="-1.14705"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.0978"
                        y3="-0.2330"
                        z3="-1.49709"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.57757"
                        y3="0.70863"
                        z3="-3.70634"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.47145"
                        y3="2.0538"
                        z3="-4.14967"/>
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                        id="a11"
                        x3="-3.06127"
                        y3="0.11536"
                        z3="0.8521"/>
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                        id="a12"
                        x3="-5.57558"
                        y3="0.05711"
                        z3="0.87541"/>
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                        x3="-4.26324"
                        y3="-2.06953"
                        z3="0.52382"/>
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                        x3="-4.3222"
                        y3="-0.30929"
                        z3="-1.28255"/>
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                        id="a15"
                        x3="-4.32916"
                        y3="0.73213"
                        z3="1.48801"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.01464"
                        y3="-1.40518"
                        z3="1.14067"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.0727"
                        y3="0.36181"
                        z3="-0.67243"/>
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                        id="a18"
                        x3="-5.53357"
                        y3="-1.46056"
                        z3="1.15715"/>
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                        id="a19"
                        x3="-5.59349"
                        y3="0.29751"
                        z3="-0.65002"/>
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                        id="a20"
                        x3="-4.27895"
                        y3="-1.82691"
                        z3="-1.00104"/>
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                        x3="-1.83089"
                        y3="0.73688"
                        z3="1.51475"/>
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                        y3="1.32285"
                        z3="1.07478"/>
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                        x3="1.09362"
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                        x3="2.53638"
                        y3="-1.51941"
                        z3="1.27538"/>
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                        y3="-0.23479"
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                        x3="3.24952"
                        y3="0.37382"
                        z3="-1.05436"/>
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                        z3="0.08897"/>
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                        x3="4.10854"
                        y3="1.17016"
                        z3="-1.89115"/>
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                        id="a30"
                        x3="3.73442"
                        y3="1.32394"
                        z3="-3.25965"/>
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                        id="a31"
                        x3="1.83844"
                        y3="-0.02102"
                        z3="-2.81884"/>
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                        id="a32"
                        x3="-6.4905"
                        y3="0.49551"
                        z3="1.33284"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.2331"
                        y3="-3.16346"
                        z3="0.72638"/>
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                        id="a34"
                        x3="-4.33294"
                        y3="-0.13423"
                        z3="-2.38136"/>
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                        id="a35"
                        x3="-4.31238"
                        y3="0.59564"
                        z3="2.58583"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.35867"
                        y3="1.82258"
                        z3="1.31723"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.97919"
                        y3="-1.59196"
                        z3="2.22914"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.08581"
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                        z3="0.72417"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.06882"
                        y3="1.44437"
                        z3="-0.88892"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.15128"
                        y3="-0.04396"
                        z3="-1.13073"/>
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                        id="a41"
                        x3="-6.43527"
                        y3="-1.9493"
                        z3="0.7495"/>
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                        id="a42"
                        x3="-5.54607"
                        y3="-1.64797"
                        z3="2.24501"/>
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                        id="a43"
                        x3="-6.4955"
                        y3="-0.15531"
                        z3="-1.09686"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.65126"
                        y3="1.37808"
                        z3="-0.86712"/>
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                        id="a45"
                        x3="-5.15139"
                        y3="-2.32517"
                        z3="-1.45781"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.38586"
                        y3="-2.27761"
                        z3="-1.46799"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.0592"
                        y3="1.42043"
                        z3="0.13393"/>
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                        id="a48"
                        x3="0.33797"
                        y3="2.31906"
                        z3="1.53072"/>
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                        id="a49"
                        x3="0.76913"
                        y3="0.55719"
                        z3="3.10941"/>
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                        id="a50"
                        x3="0.79219"
                        y3="-1.76176"
                        z3="2.62068"/>
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                        id="a51"
                        x3="2.54795"
                        y3="-1.93402"
                        z3="0.24352"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.24534"
                        y3="-0.38445"
                        z3="2.16767"/>
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                        id="a53"
                        x3="0.22958"
                        y3="-0.95743"
                        z3="-0.06303"/>
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                        id="a54"
                        x3="2.78238"
                        y3="-3.35735"
                        z3="2.00899"/>
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                        id="a55"
                        x3="5.67856"
                        y3="1.36603"
                        z3="0.93851"/>
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                        id="a56"
                        x3="0.92447"
                        y3="-0.48986"
                        z3="-3.22493"/>
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                        id="a57"
                        x3="5.31771"
                        y3="2.51659"
                        z3="-3.85209"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.18023"
                        y3="2.14447"
                        z3="-5.11091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a10 a58" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C21H27N5O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">402.2551999999997</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/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,15,16,17,22,31,28,12,13,14,23,29,24,25,30,27,26,21,11,10,9,8,7,6,4,5,2,1,3/E:(1,2,3)(4,5,6)(10,11,12)/CRV:8.3,9.3,14.3,17.3,18.3,20.3,23.2,24.2,25.2,29.1/rA:58OO1OOONN2N2N2NCCCCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11s12;s11s13;s11s14;s12s13;s12s14;s13s14;s1s2s11;s1;s3s22;s4s23;s5s24;s3s6s25;s6s8;s6s7;s7s27;s9s10s29;s8s9;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s26;s4;s5;s28;s31;s10;s10;/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-29519.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=000267643.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267643</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 24 24 25 25 26 27 28 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">21 22 21 23 26 24 53 25 54 26 27 28 28 29 27 31 30 31 30 57 58 15 16 17 21 15 18 19 32 16 18 20 33 17 19 20 34 35 36 37 38 39 40 41 42 43 44 45 46 23 47 48 24 49 25 50 26 51 52 29 55 30 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.3871 1.448 1.2081 1.4565 1.4321 1.4093 1.0002 1.4311 0.9828 1.4778 1.4024 1.4434 1.3327 1.4063 1.375 1.3635 1.3843 1.3662 1.3668 1.0094 1.0085 1.5467 1.5484 1.5444 1.5295 1.5442 1.5442 1.5444 1.1129 1.543 1.5446 1.5441 1.1129 1.544 1.5442 1.5441 1.1127 1.1064 1.1041 1.105 1.1096 1.104 1.1062 1.1037 1.104 1.1038 1.1037 1.1037 1.104 1.5335 1.1058 1.1056 1.5517 1.1166 1.5572 1.116 1.5472 1.1121 1.1217 1.4395 1.0827 1.427 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">21 23 24 25 26 26 27 28 27 30 30 30 57 15 15 15 16 16 17 15 15 15 18 18 19 16 16 16 18 18 20 17 17 17 19 19 20 11 11 11 12 12 35 11 11 11 13 13 37 11 11 11 14 14 39 12 12 12 13 13 41 12 12 12 14 14 43 13 13 13 14 14 45 1 1 2 1 1 1 23 23 47 3 3 3 22 22 24 4 4 4 23 23 25 5 5 5 24 24 26 3 3 3 6 6 25 6 6 8 6 6 7 7 7 27 9 9 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">22 26 53 54 27 28 28 29 31 31 57 58 58 16 17 21 17 21 21 18 19 32 19 32 32 18 20 33 20 33 33 19 20 34 20 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 14 45 46 45 46 46 2 11 11 23 47 48 47 48 48 22 24 49 24 49 49 23 25 50 25 50 50 24 26 51 26 51 51 6 25 52 25 52 52 8 29 29 7 55 55 27 30 30 10 29 29 9 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">117.996 111.7626 111.3886 110.0149 129.5318 124.5652 105.6766 105.7937 113.755 118.6785 120.3287 120.8626 118.808 109.8559 109.6429 108.6184 109.9324 107.1026 111.6416 109.5904 109.4613 109.1667 109.4827 109.5449 109.5811 109.3815 109.5946 109.1797 109.5484 109.5835 109.539 109.4869 109.4195 109.2475 109.548 109.5571 109.568 108.9196 110.2623 110.6176 110.6076 110.4133 106.0045 108.9013 110.5215 110.243 110.3032 110.8556 106.0009 109.0693 110.4894 110.1376 110.583 110.5449 105.9927 109.5764 110.2193 110.263 110.2369 110.2694 106.2328 109.5051 110.2117 110.3227 110.2271 110.319 106.2151 109.5575 110.2315 110.201 110.2505 110.2912 106.2676 120.3304 110.1938 129.4565 111.5472 102.1165 109.1472 112.9632 110.7854 109.9307 106.3903 106.3771 103.3591 117.3035 110.6473 111.5686 115.3648 110.7252 103.1411 105.4895 111.3318 110.9104 110.5732 103.6169 109.8305 105.6444 111.7256 115.0994 108.3105 107.5845 104.6325 113.5694 109.3074 112.9372 130.3487 105.8103 123.8341 112.453 121.0739 126.4724 110.2394 132.3338 117.4266 118.5462 118.726 122.7278 127.5785 116.6016 115.8199</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="205">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="205">22 22 21 21 21 26 26 26 23 23 23 53 53 53 54 54 54 27 27 27 28 28 28 26 26 28 28 26 26 27 27 29 29 28 28 31 31 27 27 31 31 30 30 57 57 58 58 16 16 16 17 17 17 21 21 21 15 15 15 17 17 17 21 21 21 15 15 15 16 16 16 21 21 21 15 15 16 16 17 17 18 18 18 19 19 19 32 32 32 15 15 15 19 19 19 32 32 32 15 15 15 18 18 18 32 32 32 18 18 18 20 20 20 33 33 33 16 16 16 20 20 20 33 33 33 16 16 16 18 18 18 33 33 33 19 19 19 20 20 20 34 34 34 17 17 17 20 20 20 34 34 34 17 17 17 19 19 19 34 34 34 1 1 1 47 47 47 48 48 48 3 3 3 22 22 22 49 49 49 4 4 4 23 23 23 50 50 50 5 5 5 24 24 24 51 51 51 6 6 8 8 7 7 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="205">1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="205">21 21 22 22 22 23 23 23 26 26 26 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 27 27 31 31 30 30 31 31 30 30 30 30 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="205">2 11 23 47 48 22 24 49 6 25 52 23 25 50 24 26 51 3 25 52 3 25 52 8 29 8 29 7 55 7 55 6 55 27 30 6 29 9 56 10 29 8 56 9 29 9 29 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 1 2 1 2 1 2 11 35 36 11 35 36 11 35 36 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 11 37 38 11 37 38 11 37 38 12 41 42 12 41 42 12 41 42 14 45 46 14 45 46 14 45 46 11 39 40 11 39 40 11 39 40 12 43 44 12 43 44 12 43 44 13 45 46 13 45 46 13 45 46 3 24 49 3 24 49 3 24 49 4 25 50 4 25 50 4 25 50 5 26 51 5 26 51 5 26 51 3 6 52 3 6 52 3 6 52 7 30 7 30 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="205">1.7025 -176.8437 67.1063 -171.9778 -55.6436 -106.9508 18.8376 136.4579 107.0355 -16.1058 -136.4552 50.5582 -69.1368 172.1649 78.0571 -169.1571 -45.6989 -87.2103 32.2324 159.3439 86.5177 -154.0396 -26.9281 -4.7338 176.2075 -179.3722 1.569 -176.612 3.6592 -1.6327 178.6385 0.9307 -179.3582 0.1161 -179.7398 -178.4845 0.4252 -0.2592 179.8615 -179.967 0.0593 0.0242 179.9043 179.7697 -0.2577 0.0769 -179.9506 -60.2753 61.2681 178.1981 60.6388 -177.8179 -60.8879 -177.1217 -55.5783 61.3517 60.5645 -60.7531 -177.6089 -60.175 178.5074 61.6515 178.3565 57.0389 -59.8169 -60.5661 61.1877 177.9503 60.3016 -177.9445 -61.1819 179.015 -59.2311 57.5315 -147.6964 33.9289 93.7061 -84.6687 -26.6794 154.9458 59.828 -61.5049 -178.5211 -60.2531 178.414 61.3979 179.8044 58.4715 -58.5447 -60.1966 178.3227 61.3528 59.8714 -61.6093 -178.5793 -179.9416 58.5777 -58.3923 60.2151 -178.3676 -61.388 -59.9319 61.4855 178.4651 179.9033 -58.6794 58.3003 -60.2372 61.2136 178.3089 59.8779 -178.6713 -61.5759 179.8577 -58.6915 58.4038 60.371 -178.1588 -61.1744 -59.7724 61.6978 178.6822 -179.9721 -58.5019 58.4825 -60.2966 178.2103 61.2277 59.7166 -61.7765 -178.759 179.9435 58.4504 -58.5322 60.0696 -61.6275 -178.6946 -60.0023 178.3006 61.2335 -179.9526 58.3503 -58.7168 -60.0657 178.5263 61.5396 59.9276 -61.4805 -178.4672 -179.8537 58.7382 -58.2485 60.2142 -178.3041 -61.2559 -59.8203 61.6614 178.7097 179.9677 -58.5506 58.4977 162.1037 43.2492 -86.2912 47.7477 -71.1067 159.3528 -76.0888 165.0568 35.5164 -136.1 -13.5671 106.819 -17.2385 105.2945 -134.3195 111.8678 -125.5993 -5.2132 -118.7009 129.8145 3.9565 115.8387 4.3541 -121.5039 -4.8235 -116.3081 117.8339 -109.7642 130.38 5.1884 6.5513 -113.3045 121.5038 130.3076 10.4518 -114.7399 -1.1074 178.7726 179.7562 -0.3638 179.946 -0.0265 0.0983 -179.8742</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 28920 NPrTT= 147885 LenC2= 23635 LenP2D= 71657.</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= 364 RedAO= T EigKep= 1.18D-03 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 25 out of a maximum of 348</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">0.00262 0.00327 0.00443 0.00533 0.00803 0.00920 0.00931 0.00933 0.00994 0.01021 0.01078 0.01081 0.01086 0.01178 0.01546 0.01628 0.01691 0.01843 0.01964 0.01977 0.02130 0.02132 0.02138 0.02263 0.02727 0.02747 0.03019 0.03515 0.03770 0.03887 0.03989 0.04066 0.04113 0.04283 0.04392 0.04451 0.04529 0.04570 0.04615 0.04627 0.04677 0.04712 0.04788 0.04925 0.05032 0.05057 0.05193 0.05284 0.05325 0.05576 0.05698 0.05702 0.06030 0.06064 0.06259 0.06322 0.06365 0.06613 0.06996 0.07115 0.07174 0.07294 0.07602 0.07729 0.07733 0.07736 0.07741 0.07757 0.07774 0.07819 0.08495 0.08696 0.08730 0.08789 0.08864 0.09045 0.09537 0.09672 0.11333 0.11612 0.13449 0.13797 0.14752 0.14856 0.15625 0.15895 0.15999 0.16008 0.16018 0.17340 0.19903 0.20377 0.22296 0.22959 0.23764 0.24111 0.24396 0.24508 0.24613 0.24657 0.24854 0.24910 0.25005 0.25084 0.25229 0.25446 0.25595 0.25790 0.25793 0.25879 0.25894 0.27316 0.27771 0.27971 0.28128 0.28249 0.28463 0.28583 0.30079 0.30407 0.31530 0.31880 0.32067 0.32285 0.32296 0.32313 0.32384 0.32619 0.32828 0.32986 0.33038 0.33072 0.33145 0.33223 0.33235 0.33248 0.33257 0.33272 0.33274 0.33281 0.33293 0.33320 0.34328 0.34682 0.35636 0.35660 0.36094 0.36732 0.38322 0.39474 0.40367 0.40766 0.42468 0.44155 0.45217 0.46066 0.46215 0.46436 0.47905 0.48909 0.49601 0.50803 0.51606 0.51758 0.55878 0.56050 0.94549 1.61112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.91036724D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00117048 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="389">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="389">2.65732 2.81260 2.36780 2.82636 2.77521 2.72454 1.95788 2.77998 1.87073 2.76627 2.64055 2.66334 2.53624 2.66128 2.57967 2.58610 2.60528 2.57242 2.57912 1.92427 1.92427 2.93728 2.96005 2.95843 2.88631 2.93115 2.93498 2.93499 2.09341 2.93130 2.93442 2.93502 2.09418 2.93389 2.93408 2.93482 2.09374 2.09103 2.09114 2.09566 2.09001 2.09438 2.08910 2.09453 2.09525 2.09501 2.09509 2.09460 2.09488 2.88887 2.07798 2.08417 2.93871 2.09490 2.94976 2.08784 2.94977 2.09129 2.09150 2.68217 2.05623 2.69430 2.06591 2.03321 1.87389 1.94276 1.90565 2.22799 2.19998 1.85164 1.81375 1.97128 2.06977 2.09276 2.07852 2.11183 1.90689 1.90789 1.91380 1.89343 1.90811 1.93344 1.91227 1.91184 1.90190 1.91099 1.91321 1.91357 1.91417 1.90951 1.90032 1.91105 1.91527 1.91345 1.91498 1.91080 1.89851 1.91073 1.91529 1.91346 1.91818 1.91473 1.91351 1.92816 1.92838 1.86009 1.91509 1.91166 1.90955 1.91855 1.92862 1.88000 1.91293 1.91110 1.91244 1.91934 1.93058 1.87708 1.91003 1.92202 1.91970 1.91934 1.92041 1.87213 1.90985 1.92231 1.92012 1.92010 1.92072 1.87051 1.91049 1.91950 1.92147 1.91976 1.92034 1.87204 2.13465 1.94098 2.20749 1.89544 1.83492 1.91784 1.93283 1.91990 1.96026 1.87117 1.81368 1.89128 2.02606 1.92749 1.92579 1.98960 1.96232 1.86298 1.76981 1.93689 1.94383 1.96640 1.81404 1.94400 1.82822 1.93375 1.97198 1.89313 1.86946 1.92771 2.01876 1.87246 1.88224 2.25642 1.84073 2.18601 1.97898 2.11940 2.18481 1.93956 2.30394 2.03967 2.07344 2.07524 2.13451 2.22438 2.02936 2.02944 0.04482 -3.08569 1.54201 -2.67184 -0.55877 -2.76934 -0.61501 1.43329 2.47654 0.28626 -1.75915 1.30395 -0.69797 -2.83435 1.13750 3.10666 -1.04800 -1.12120 0.97859 3.07944 1.91673 -2.26666 -0.16581 -0.08253 3.06743 -3.13694 0.01301 -3.07173 0.07110 -0.01550 3.12733 0.01062 -3.13226 -0.00179 3.13256 -3.13541 -0.00369 -0.00252 3.14053 3.14049 -0.00184 0.00530 -3.13776 3.13394 -0.00689 0.00553 -3.13530 -1.03400 1.08934 3.12636 1.03554 -3.12431 -1.08728 -3.12494 -1.00160 1.03542 1.03018 -1.07734 -3.13439 -1.04836 3.12730 1.07026 3.12462 1.01710 -1.03995 -1.03069 1.07611 3.13098 1.04722 -3.12917 -1.07429 -3.14149 -1.03468 1.02019 -3.12839 0.02486 1.06460 -2.06534 -1.02108 2.13216 1.04843 -1.06686 -3.12084 -1.04815 3.11974 1.06577 -3.14154 1.02634 -1.02763 -1.04954 3.12182 1.06214 1.04756 -1.06426 -3.12394 -3.13582 1.03555 -1.02414 1.04911 -3.12124 -1.06310 -1.04825 1.06458 3.12272 3.13535 -1.03501 1.02313 -1.04059 1.06275 3.13547 1.05579 -3.12405 -1.05133 -3.13650 -1.03315 1.03956 1.04874 -3.12101 -1.06251 -1.04671 1.06673 3.12523 3.13551 -1.03424 1.02426 -1.05142 3.12072 1.06159 1.04687 -1.06418 -3.12331 -3.13423 1.03791 -1.02122 1.04099 -1.06081 -3.13163 -1.05630 3.12509 1.05427 3.13630 1.03451 -1.03631 -1.04936 3.11966 1.06249 1.04797 -1.06619 -3.12336 -3.13442 1.03460 -1.02257 1.05242 -3.11988 -1.06127 -1.04747 1.06342 3.12202 3.13380 -1.03849 1.02011 -2.86395 1.40176 -0.80684 1.41278 -0.60470 -2.81330 -0.76445 -2.78192 1.29266 -1.43127 0.68157 2.74789 0.61831 2.73115 -1.48572 2.82776 -1.34259 0.72373 -2.69424 1.62852 -0.50317 1.45709 -0.50334 -2.63503 -0.60422 -2.56464 1.58685 -1.91538 2.25521 0.15967 0.15142 -1.96118 2.22647 2.25795 0.14536 -1.95018 -0.00734 3.14029 -3.14100 0.00662 -3.13752 0.00331 -0.00350 3.13733</array>
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                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000130 0.000015 0.005865 0.001170</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">-3.832642e-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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 24 24 25 25 26 27 28 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">21 22 21 23 26 24 53 25 54 26 27 28 28 29 27 31 30 31 30 57 58 15 16 17 21 15 18 19 32 16 18 20 33 17 19 20 34 35 36 37 38 39 40 41 42 43 44 45 46 23 47 48 24 49 25 50 26 51 52 29 55 30 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4062 1.4884 1.253 1.4956 1.4686 1.4418 1.0361 1.4711 0.9899 1.4638 1.3973 1.4094 1.3421 1.4083 1.3651 1.3685 1.3787 1.3613 1.3648 1.0183 1.0183 1.5543 1.5664 1.5655 1.5274 1.5511 1.5531 1.5531 1.1078 1.5512 1.5528 1.5531 1.1082 1.5525 1.5526 1.553 1.108 1.1065 1.1066 1.109 1.106 1.1083 1.1055 1.1084 1.1088 1.1086 1.1087 1.1084 1.1086 1.5287 1.0996 1.1029 1.5551 1.1086 1.5609 1.1048 1.5609 1.1067 1.1068 1.4193 1.0881 1.4258 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">21 23 24 25 26 26 27 28 27 30 30 30 57 15 15 15 16 16 17 15 15 15 18 18 19 16 16 16 18 18 20 17 17 17 19 19 20 11 11 11 12 12 35 11 11 11 13 13 37 11 11 11 14 14 39 12 12 12 13 13 41 12 12 12 14 14 43 13 13 13 14 14 45 1 1 2 1 1 1 23 23 47 3 3 3 22 22 24 4 4 4 23 23 25 5 5 5 24 24 26 3 3 3 6 6 25 6 6 8 6 6 7 7 7 27 9 9 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">22 26 53 54 27 28 28 29 31 31 57 58 58 16 17 21 17 21 21 18 19 32 19 32 32 18 20 33 20 33 33 19 20 34 20 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 14 45 46 45 46 46 2 11 11 23 47 48 47 48 48 22 24 49 24 49 49 23 25 50 25 50 50 24 26 51 26 51 51 6 25 52 25 52 52 8 29 29 7 55 55 27 30 30 10 29 29 9 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">116.4944 107.366 111.3118 109.1858 127.6545 126.0493 106.0912 103.9204 112.9462 118.5894 119.9066 119.0903 120.9988 109.2569 109.3143 109.6524 108.4855 109.3264 110.7779 109.5651 109.5406 108.9708 109.4916 109.6189 109.6396 109.6737 109.4069 108.8805 109.4951 109.7371 109.6326 109.7205 109.4808 108.7767 109.4766 109.7383 109.633 109.9037 109.7057 109.6359 110.4756 110.4881 106.5752 109.7265 109.53 109.4093 109.9249 110.502 107.7162 109.6027 109.4982 109.5749 109.9703 110.6141 107.5488 109.4365 110.1235 109.9906 109.9702 110.0313 107.265 109.4262 110.1402 110.015 110.0135 110.0492 107.1723 109.4627 109.9795 110.0922 109.9942 110.0276 107.2598 122.3063 111.2101 126.4801 108.6008 105.1334 109.8843 110.7433 110.0023 112.3145 107.2102 103.9165 108.3625 116.0849 110.4371 110.3398 113.9956 112.4328 106.7409 101.4028 110.9754 111.3734 112.6662 103.9366 111.3832 104.7496 110.7958 112.9862 108.4681 107.1121 110.4498 115.6661 107.2842 107.8444 129.2831 105.4659 125.2491 113.387 121.4325 125.1805 111.1285 132.0061 116.8643 118.7991 118.9023 122.2986 127.4475 116.274 116.2785</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="204">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">22 22 21 21 21 26 26 26 23 23 23 53 53 53 54 54 54 27 27 27 28 28 28 26 26 28 28 26 26 27 27 29 29 28 28 31 31 27 27 31 31 30 30 57 57 58 58 16 16 16 17 17 17 21 21 21 15 15 15 17 17 17 21 21 21 15 15 15 16 16 16 21 21 21 15 15 16 16 17 17 18 18 18 19 19 19 32 32 32 15 15 15 19 19 19 32 32 32 15 15 15 18 18 18 32 32 32 18 18 18 20 20 20 33 33 33 16 16 16 20 20 20 33 33 33 16 16 16 18 18 18 33 33 33 19 19 19 20 20 20 34 34 34 17 17 17 20 20 20 34 34 34 17 17 17 19 19 19 34 34 34 1 1 1 47 47 47 48 48 48 3 3 3 22 22 22 49 49 49 4 4 4 23 23 23 50 50 50 5 5 5 24 24 24 51 51 51 6 6 8 8 7 7 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="204">1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="204">21 21 22 22 22 23 23 23 26 26 26 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 27 27 31 31 30 30 31 31 30 30 30 30 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="204">2 11 23 47 48 22 24 49 6 25 52 23 25 50 24 26 51 3 25 52 3 25 52 8 29 8 29 7 55 7 55 6 55 27 30 6 29 9 56 10 29 8 56 9 29 9 29 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 1 2 1 2 1 2 11 35 36 11 35 36 11 35 36 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 11 37 38 11 37 38 11 37 38 12 41 42 12 41 42 12 41 42 14 45 46 14 45 46 14 45 46 11 39 40 11 39 40 11 39 40 12 43 44 12 43 44 12 43 44 13 45 46 13 45 46 13 45 46 3 24 49 3 24 49 3 24 49 4 25 50 4 25 50 4 25 50 5 26 51 5 26 51 5 26 51 3 6 52 3 6 52 3 6 52 7 30 7 30 9 10 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="204">2.5681 -176.7969 88.3507 -153.0849 -32.015 -158.6716 -35.2372 82.1212 141.8954 16.4014 -100.7918 74.711 -39.9907 -162.3964 65.1742 177.9984 -60.0459 -64.2402 56.069 176.439 109.8208 -129.8701 -9.5001 -4.7286 175.7507 -179.7336 0.7457 -175.9972 4.0737 -0.8881 179.1828 0.6087 -179.4653 -0.1026 179.4825 -179.6459 -0.2116 -0.1446 179.9394 179.9368 -0.1053 0.3037 -179.7803 179.5616 -0.3948 0.3168 -179.6397 -59.2438 62.4145 179.1272 59.3321 -179.0095 -62.2968 -179.0459 -57.3875 59.3252 59.0247 -61.7273 -179.5871 -60.0667 179.1813 61.3215 179.0274 58.2754 -59.5845 -59.054 61.6568 179.3922 60.0012 -179.288 -61.5525 180.0061 -59.2831 58.4524 -179.2433 1.4242 60.9972 -118.3354 -58.5038 122.1636 60.0707 -61.1268 -178.8108 -60.0546 178.7478 61.0639 180.0028 58.8052 -58.8787 -60.1342 178.8674 60.856 60.021 -60.9774 -178.9888 -179.669 59.3326 -58.6788 60.1098 -178.8341 -60.9113 -60.0604 60.9957 178.9185 179.6423 -59.3017 58.6211 -59.6215 60.8913 179.6491 60.4923 -178.9948 -60.2371 -179.7082 -59.1954 59.5624 60.0881 -178.8205 -60.8773 -59.972 61.1194 179.0626 179.6513 -59.2573 58.6859 -60.242 178.804 60.8246 59.9812 -60.9729 -178.9523 -179.5783 59.4676 -58.5118 59.6441 -60.7799 -179.429 -60.5216 179.0543 60.4053 179.6969 59.2728 -59.3762 -60.124 178.7432 60.8764 60.0444 -61.0884 -178.9553 -179.5892 59.278 -58.5888 60.2991 -178.7558 -60.8066 -60.0156 60.9295 178.8787 179.5537 -59.5011 58.4481 -164.0921 80.3149 -46.2285 80.9463 -34.6468 -161.1902 -43.7995 -159.3925 74.0641 -82.0057 39.0511 157.4423 35.4266 156.4834 -85.1254 162.0188 -76.9245 41.4667 -154.3688 93.3071 -28.8296 83.485 -28.8391 -150.9758 -34.6192 -146.9433 90.9199 -109.7432 129.2141 9.1485 8.6755 -112.3673 127.5672 129.3711 8.3284 -111.7372 -0.4203 179.9253 -179.966 0.3795 -179.7667 0.1897 -0.2004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="204">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.787916"
                                 y3="0.821341"
                                 z3="0.604158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.676121"
                                 y3="1.103646"
                                 z3="2.655353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.545117"
                                 y3="0.724282"
                                 z3="2.141014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.150262"
                                 y3="-1.526989"
                                 z3="0.755294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.130691"
                                 y3="-2.454629"
                                 z3="2.181072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.852959"
                                 y3="0.362338"
                                 z3="0.211498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.198613"
                                 y3="1.655604"
                                 z3="-1.147046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.097798"
                                 y3="-0.232996"
                                 z3="-1.49709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.577572"
                                 y3="0.708631"
                                 z3="-3.70634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.471447"
                                 y3="2.053802"
                                 z3="-4.149669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.061272"
                                 y3="0.115356"
                                 z3="0.852096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.575584"
                                 y3="0.057111"
                                 z3="0.875408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.263242"
                                 y3="-2.069528"
                                 z3="0.523822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.322203"
                                 y3="-0.309287"
                                 z3="-1.282553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.329165"
                                 y3="0.732131"
                                 z3="1.488013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.01464"
                                 y3="-1.405176"
                                 z3="1.140667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.072699"
                                 y3="0.361807"
                                 z3="-0.672432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.533573"
                                 y3="-1.46056"
                                 z3="1.157146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.593493"
                                 y3="0.297509"
                                 z3="-0.650015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.27895"
                                 y3="-1.826908"
                                 z3="-1.001041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.830887"
                                 y3="0.736875"
                                 z3="1.514749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.486356"
                                 y3="1.322849"
                                 z3="1.074778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.136852"
                                 y3="0.358486"
                                 z3="2.0740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.093618"
                                 y3="-1.15484"
                                 z3="1.733931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.536377"
                                 y3="-1.519408"
                                 z3="1.275381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.375048"
                                 y3="-0.234789"
                                 z3="1.475969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.24952"
                                 y3="0.373817"
                                 z3="-1.054362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.032056"
                                 y3="1.18582"
                                 z3="0.088967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.108542"
                                 y3="1.170157"
                                 z3="-1.891147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.734417"
                                 y3="1.323939"
                                 z3="-3.259653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.838436"
                                 y3="-0.021018"
                                 z3="-2.81884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.490502"
                                 y3="0.495514"
                                 z3="1.332842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.233101"
                                 y3="-3.163458"
                                 z3="0.726377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.332937"
                                 y3="-0.134234"
                                 z3="-2.381358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.312375"
                                 y3="0.595644"
                                 z3="2.585833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.358666"
                                 y3="1.822575"
                                 z3="1.317232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.979187"
                                 y3="-1.591959"
                                 z3="2.229142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.085805"
                                 y3="-1.846677"
                                 z3="0.724167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.068819"
                                 y3="1.444365"
                                 z3="-0.888923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.15128"
                                 y3="-0.043958"
                                 z3="-1.130728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.435275"
                                 y3="-1.949302"
                                 z3="0.749504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.546069"
                                 y3="-1.647966"
                                 z3="2.245007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.495502"
                                 y3="-0.155311"
                                 z3="-1.096865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.651263"
                                 y3="1.378077"
                                 z3="-0.867117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.151388"
                                 y3="-2.325174"
                                 z3="-1.457813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.385861"
                                 y3="-2.277608"
                                 z3="-1.467989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.059196"
                                 y3="1.420429"
                                 z3="0.133927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.337968"
                                 y3="2.319058"
                                 z3="1.530717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.769131"
                                 y3="0.557193"
                                 z3="3.109405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.792187"
                                 y3="-1.761759"
                                 z3="2.620678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.547953"
                                 y3="-1.934016"
                                 z3="0.24352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.245341"
                                 y3="-0.384452"
                                 z3="2.167671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.229582"
                                 y3="-0.957426"
                                 z3="-0.063028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.782377"
                                 y3="-3.357354"
                                 z3="2.008991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.678557"
                                 y3="1.366027"
                                 z3="0.938513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.924465"
                                 y3="-0.489857"
                                 z3="-3.224927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.317706"
                                 y3="2.516592"
                                 z3="-3.852094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.180234"
                                 y3="2.144469"
                                 z3="-5.110913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a58" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C21H27N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">402.2551999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,15,16,17,22,31,28,12,13,14,23,29,24,25,30,27,26,21,11,10,9,8,7,6,4,5,2,1,3/E:(1,2,3)(4,5,6)(10,11,12)/CRV:8.3,9.3,14.3,17.3,18.3,20.3,23.2,24.2,25.2,29.1/rA:58OO1OOONN2N2N2NCCCCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11s12;s11s13;s11s14;s12s13;s12s14;s13s14;s1s2s11;s1;s3s22;s4s23;s5s24;s3s6s25;s6s8;s6s7;s7s27;s9s10s29;s8s9;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s26;s4;s5;s28;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2729858 0.0845727 0.0738667</array>
                  </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">58  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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0651</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.9078 -175.4493 -182.6041</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4213 -5.7708 -11.2687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0792 0.5378 -6.6171 4.4213 -5.7708 -11.2687</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.5496 -28.8786 -96.7837 19.0036 22.1689 -56.0043 63.5182 26.2277 -20.4456 -34.1489</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13713.9175 -1676.0936 -3636.2790 -649.1688 788.6910 -902.2659 311.9686 593.8015 131.7630 -2563.9327 -2628.2686 -819.0943 -41.9853 222.3321 23.4333</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>
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                                 z3="-0.347101">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                              </property>
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                                 y3="1.080361"
                                 z3="0.521528">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.423244"
                                 y3="-1.123647"
                                 z3="-1.596601">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-1.849515"
                                 z3="1.955265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="0.65423"
                                 z3="0.220211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                           <atom elementType="N"
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                           </atom>
                           <atom elementType="N"
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                                 z3="-2.927853">
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.97697"
                                 y3="-0.100682"
                                 z3="2.051143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.807108"
                                 y3="-2.198592"
                                 z3="1.239505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.899377"
                                 y3="-0.629722"
                                 z3="-0.42698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.649714"
                                 y3="0.692228"
                                 z3="1.926265">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.412706"
                                 z3="1.109314">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.569496"
                                 y3="0.160107"
                                 z3="-0.561095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.666219"
                                 y3="-1.586639"
                                 z3="2.379121">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.759328"
                                 y3="-0.018211"
                                 z3="0.71199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.588458"
                                 y3="-2.115823"
                                 z3="-0.100232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.463553"
                                 y3="0.860087"
                                 z3="0.686017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.311042"
                                 y3="0.970636"
                                 z3="-0.503284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.676721"
                                 y3="0.221913"
                                 z3="0.391553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.224159"
                                 y3="-1.121523"
                                 z3="-0.168649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.564054"
                                 y3="-1.261528"
                                 z3="0.619785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.007361"
                                 y3="0.205987"
                                 z3="0.913796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="4.458919"
                                 y3="0.657785"
                                 z3="-1.155829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="5.329351"
                                 y3="1.281173"
                                 z3="0.815024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.725997"
                                 y3="1.277249"
                                 z3="-1.314911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.21713"
                                 y3="1.406725"
                                 z3="-2.647138">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.253624"
                                 y3="0.347705"
                                 z3="-3.404091">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-6.584884"
                                 y3="0.340653"
                                 z3="2.8653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.577095"
                                 y3="-3.257518"
                                 z3="1.471587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.449844"
                                 y3="-0.566813"
                                 z3="-1.386462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.08978"
                                 y3="0.662383"
                                 z3="2.880196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.854226"
                                 y3="1.75873"
                                 z3="1.713501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.90253"
                                 y3="-1.481362"
                                 z3="2.055952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.850144"
                                 y3="-1.84158"
                                 z3="0.304673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.781578"
                                 y3="1.218779"
                                 z3="-0.811204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.949484"
                                 y3="-0.2571"
                                 z3="-1.375749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.609494"
                                 y3="-2.157871"
                                 z3="2.490567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.123345"
                                 y3="-1.656464"
                                 z3="3.343359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.720248"
                                 y3="-0.564533"
                                 z3="0.797017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.002804"
                                 y3="1.038044"
                                 z3="0.479189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.531921"
                                 y3="-2.692668"
                                 z3="-0.024686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.991389"
                                 y3="-2.567425"
                                 z3="-0.917839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.054708"
                                 y3="0.836149"
                                 z3="-1.56412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.351132"
                                 y3="2.034084"
                                 z3="-0.213722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.246227"
                                 y3="0.071201"
                                 z3="1.401945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.534775"
                                 y3="-1.954675"
                                 z3="0.057798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.309557"
                                 y3="-1.828263"
                                 z3="0.030092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.20116"
                                 y3="0.290535"
                                 z3="2.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.264253"
                                 y3="-0.579065"
                                 z3="-1.860351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.06068"
                                 y3="-2.782496"
                                 z3="1.858574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.392049"
                                 y3="1.42374"
                                 z3="1.89193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.679388"
                                 y3="-0.021457"
                                 z3="-4.25798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.99556"
                                 y3="2.353652"
                                 z3="-2.171793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.72004"
                                 y3="2.060505"
                                 z3="-3.898057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a58" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C21H27N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">402.2551999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,15,16,17,22,31,28,12,13,14,23,29,24,25,30,27,26,21,11,10,9,8,7,6,4,5,2,1,3/E:(1,2,3)(4,5,6)(10,11,12)/CRV:8.3,9.3,14.3,17.3,18.3,20.3,23.2,24.2,25.2,29.1/rA:58OO1OOONN2N2N2NCCCCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11s12;s11s13;s11s14;s12s13;s12s14;s13s14;s1s2s11;s1;s3s22;s4s23;s5s24;s3s6s25;s6s8;s6s7;s7s27;s9s10s29;s8s9;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s26;s4;s5;s28;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4253920 0.0541538 0.0527772</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= 346 346 347 347 348 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 28920 NPrTT= 147885 LenC2= 21652 LenP2D= 65320.</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= 364 RedAO= T EigKep= 1.24D-03 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 333 335 337 337 338 MxSgAt= 58 MxSgA2= 58.</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">-1463.93066623569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1463.89990910211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030757133577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.33551230568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.435603203569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.34259211374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007079808061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45100680365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108414689910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45438720298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003380399331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45498110727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000593904290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45508278761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101680339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45509693389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014146276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45494423709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000152696798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45495545465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011217558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45494781127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007643377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45495741688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009605611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45495767706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45495768578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45495768668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45495768680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.45495768679</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">-1464.45495769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.458435996764e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.003613679467e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.805066825165e+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=      420522 IEndB=      420522 NGot=   402653184 MDV=   402382163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382163 LenY=   402249226</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">5.66307681e-01 -2.56308290e-01 -1.03334898e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010760881 0.005188380 -0.020394191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000682847 0.018496224 0.067253896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006346116 0.012984407 0.015876909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018951871 -0.013751657 -0.025214401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015708057 -0.017070904 0.015316122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018928909 0.006126334 -0.007261811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005320112 0.006431588 -0.006440472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001427322 -0.002038038 0.011321797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002805823 0.001117285 -0.000002167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140262 -0.001530535 0.005354870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008583500 0.012150837 0.009039013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007314053 0.004049576 0.003722546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105874 -0.007492230 0.002343309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361131 0.001987447 -0.007854062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004048093 -0.000848696 0.004707901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003128183 -0.010513107 -0.002266576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761266 -0.002852092 -0.005861988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002539507 -0.002180931 0.001204128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002813931 0.000693937 -0.001716016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000081725 -0.002220272 -0.002386989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009068642 -0.017527673 -0.058076790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719636 0.006482084 -0.004267224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415788 0.008165977 0.022721581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002031746 -0.000691334 0.002632088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008374058 0.003271647 0.003343776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010193582 0.003741482 -0.006476778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003400245 0.002967189 -0.013930502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021511462 -0.015726411 -0.003018036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003783279 -0.006217705 0.012867790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005705441 -0.003119957 -0.000981087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574665 0.002420235 -0.004641947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002286372 -0.001032015 -0.001028380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362912 0.002763052 -0.000272900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290184 -0.000305099 0.002595956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000762653 -0.001390740 -0.000050461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506462 0.002277937 -0.002154381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001487977 0.001288923 0.002415556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003005592 0.002091217 0.000739037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181843 0.002479373 0.000531757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001674941 -0.000848561 0.000228743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002536665 -0.000937730 -0.002298576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001123048 0.000110980 0.003140113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002314939 -0.002370333 -0.000957683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988777 0.003487073 -0.000078826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400984 -0.000774109 -0.000643499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003237076 -0.000537451 -0.000642543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002846666 -0.000467656 0.006572580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065733 -0.001258071 0.001936798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003674077 -0.002771226 -0.011351939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009206903 0.006874110 -0.003106081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003570694 0.008435324 0.002734015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005774073 -0.004692795 -0.013348162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002346793 -0.004558268 0.004405307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002429691 -0.005067720 0.000657222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002414014 0.000691382 0.002696467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005657340 0.002906730 0.002805477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624417 0.002847397 0.004884637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005995109 -0.001734812 -0.007324925</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067253896</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009701463</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">-1464.49164995434</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168119686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031242522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168039092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000805941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168151073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001119815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168152061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168153584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168153674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168153683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49168153679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1464.49168154</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">1.457720756991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.689989659755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.632353875477e+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=      420522 IEndB=      420522 NGot=   402653184 MDV=   402382163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402382163 LenY=   402249226</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="364">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-18.797941 -18.785746 -18.782470 -18.753268 -18.728110 -14.086427 -14.042008 -14.031570 -14.022681 -14.015452 -10.015729 -10.014189 -10.014178 -9.997740 -9.988323 -9.983798 -9.976029 -9.956544 -9.955848 -9.955548 -9.945412 -9.918517 -9.896345 -9.895006 -9.893178 -9.890802 -9.888179 -9.883778 -9.883435 -9.882609 -9.882379 -0.998869 -0.987373 -0.962915 -0.946260 -0.924219 -0.921592 -0.902941 -0.881935 -0.842565 -0.813397 -0.788088 -0.726102 -0.717131 -0.706559 -0.699224 -0.690415 -0.688606 -0.649346 -0.626457 -0.615196 -0.596962 -0.594902 -0.583638 -0.566705 -0.563252 -0.536585 -0.535363 -0.520385 -0.518218 -0.510877 -0.492451 -0.487733 -0.477765 -0.469584 -0.464249 -0.459486 -0.456509 -0.439359 -0.431143 -0.422601 -0.416564 -0.415288 -0.411654 -0.401591 -0.397192 -0.396702 -0.392775 -0.388614 -0.385941 -0.378863 -0.367089 -0.361483 -0.358167 -0.355176 -0.354022 -0.342915 -0.342015 -0.340214 -0.338364 -0.329712 -0.328245 -0.302576 -0.296936 -0.294718 -0.285489 -0.283562 -0.280404 -0.280192 -0.279022 -0.274787 -0.262982 -0.256833 -0.255450 -0.252056 -0.250090 -0.242550 -0.238394 -0.237770 -0.232570 -0.220313 -0.217611 -0.215754 -0.200750 -0.081624 -0.058158 -0.040844 -0.029341 0.012656 0.027844 0.048415 0.054516 0.069709 0.075172 0.080551 0.083327 0.091534 0.095908 0.100116 0.101721 0.106497 0.107293 0.108636 0.117836 0.119112 0.121285 0.122571 0.125008 0.130258 0.134649 0.134916 0.142645 0.146146 0.148324 0.152648 0.157421 0.158696 0.161634 0.165011 0.170725 0.178624 0.179237 0.184731 0.192565 0.194219 0.195948 0.199027 0.199938 0.204467 0.207091 0.210888 0.214056 0.217618 0.218470 0.221111 0.223475 0.230479 0.233466 0.235747 0.237552 0.238461 0.245735 0.254320 0.257675 0.260653 0.268544 0.273471 0.275312 0.276879 0.279991 0.285937 0.289160 0.291005 0.299742 0.304331 0.305709 0.307539 0.310762 0.317049 0.317612 0.325703 0.327605 0.333877 0.343252 0.349656 0.354272 0.357484 0.358311 0.361072 0.365738 0.371500 0.377807 0.383639 0.391492 0.393888 0.397413 0.403942 0.405289 0.412493 0.413781 0.419811 0.429947 0.436496 0.443038 0.449350 0.454178 0.459958 0.462286 0.464977 0.471851 0.473328 0.474992 0.486976 0.495962 0.497896 0.506731 0.510061 0.511650 0.518762 0.521496 0.534832 0.540083 0.545056 0.546467 0.553299 0.555690 0.561871 0.572564 0.583729 0.587222 0.604071 0.605619 0.626964 0.630288 0.647522 0.654863 0.672815 0.681155 0.690375 0.697809 0.706805 0.712850 0.721625 0.732956 0.742842 0.751909 0.770176 0.783590 0.787468 0.798444 0.800121 0.813966 0.818800 0.830092 0.835360 0.840120 0.848842 0.861143 0.867482 0.880877 0.884192 0.891426 0.907856 0.926567 0.931757 0.939203 0.946508 0.950329 0.953057 0.959025 0.968084 0.993458 0.998357 1.013622 1.024362 1.027035 1.036707 1.049472 1.051858 1.054997 1.059194 1.063593 1.073989 1.077174 1.097002 1.099866 1.118882 1.130223 1.135525 1.149233 1.160737 1.166638 1.173770 1.194387 1.196640 1.206125 1.210450 1.211638 1.229911 1.244852 1.253200 1.254782 1.266408 1.282828 1.297364 1.320023 1.367071 1.383389 1.385003 1.409140 1.433479 1.458822 1.469605 1.471326 1.495822 1.501341 1.527810 1.541774 1.714630 1.731700 1.792267 1.847597 1.849802 22.334747 22.409883 22.419388 22.442580 22.488293 22.525928 22.537657 22.547613 22.577475 22.597201 22.601177 22.610704 22.635749 22.645853 22.682020 22.684587 22.691318 22.694685 22.700984 22.707401 22.728400 31.433230 31.471626 31.506867 31.527733 31.547631 41.503072 41.533243 41.561294 41.571100 41.604580</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="364">29.115428 29.118095 29.116789 29.116676 29.117004 22.043854 22.045725 22.045478 22.047137 22.046165 15.955170 15.959029 15.956450 15.952900 15.955129 15.956275 15.958372 15.958843 15.950961 15.957429 15.957274 15.957409 15.958902 15.958921 15.958878 15.956772 15.956869 15.957453 15.957489 15.957477 15.956656 2.466763 1.962442 2.144899 2.543647 1.944888 2.747237 2.506039 1.977116 2.100824 2.138084 1.265819 1.819588 1.623762 1.874147 1.664413 1.390067 1.396287 1.692729 1.757201 1.713785 1.421806 1.444394 1.780571 1.637860 1.610948 1.410253 1.513167 1.307881 1.334057 1.545116 1.647891 1.621502 1.628534 1.458092 1.296648 1.521282 1.370938 1.282604 1.444842 1.524736 1.680231 1.648350 1.562609 1.456702 1.055768 1.056975 1.288319 1.534263 1.684281 1.393245 1.322595 1.344819 1.461361 1.141277 1.275050 1.403640 1.353767 1.143214 1.328842 1.847423 1.658713 2.149476 2.108253 1.930426 1.338495 1.350219 1.350293 1.404398 1.271370 1.749640 1.755620 2.023116 1.576540 2.223002 2.028443 2.138546 1.380175 1.365851 2.240243 2.112218 1.695801 2.317414 2.269520 1.783222 1.911167 2.317637 2.010000 1.723074 2.243415 1.465382 1.548072 1.748301 1.282218 2.134942 1.547022 1.805101 1.339348 1.435002 1.622335 1.189474 1.355770 1.277004 1.506150 1.828611 1.359495 1.255598 1.647938 1.873756 1.255292 1.403888 1.505365 1.573661 1.391464 1.563219 1.570103 1.552916 1.871047 1.470629 1.724661 1.648540 1.788833 1.537455 1.428382 1.878126 1.479107 1.457835 1.519676 1.605987 1.294370 1.677354 1.469934 1.696336 1.812442 1.449238 1.860273 1.484584 1.722548 1.585189 1.696363 1.585238 1.459326 1.779636 1.635270 1.760308 1.729501 1.592874 1.689636 1.585787 1.551169 1.411870 1.576143 1.203155 1.677063 1.677114 1.219587 2.114697 1.933809 1.736085 1.877041 1.764307 2.171760 1.612360 1.823057 1.645363 2.034325 2.087982 2.020652 1.999547 2.069519 2.240856 2.127712 2.110781 2.174982 2.090669 2.112428 1.766957 2.482530 1.914001 1.924705 2.277877 1.947095 1.975678 2.131930 2.663167 2.259367 2.171125 2.609109 2.333646 2.173737 2.223594 2.143632 2.143344 2.224313 2.397001 2.186310 2.148357 2.047029 2.200499 2.546667 2.473404 2.511876 2.444193 2.286299 2.654414 2.525717 2.207600 2.243439 2.184200 2.338662 2.300895 2.610150 2.197106 2.280032 2.217179 2.096172 1.990313 2.189295 1.416591 2.164842 1.907763 2.380740 1.541782 2.170685 2.432566 2.368201 2.609938 2.312323 2.653252 2.262043 2.601195 2.295045 2.675921 2.608026 2.719197 2.809769 2.476686 2.658348 2.924212 2.501274 2.513670 2.693287 2.835947 2.789923 2.902944 2.957665 2.910265 3.100764 3.039531 2.802561 2.932848 2.951942 2.851783 2.857364 2.875466 2.909349 2.895285 3.068620 3.124959 3.022636 3.025531 3.034265 2.898337 3.000963 3.018756 2.843111 2.858667 2.761932 2.855400 2.840741 2.785728 2.806145 2.815582 2.841991 2.813643 2.844974 2.880368 2.886421 2.848426 2.764102 2.940193 2.810575 3.114866 3.112487 3.017176 3.201200 3.195731 3.342094 2.912800 3.185893 3.246868 4.005804 3.732470 3.411816 3.121764 3.328045 3.333253 4.119903 5.077268 5.014013 5.330822 5.249495 5.152765 57.407548 57.412875 57.410652 57.404028 57.397631 57.413734 57.413135 57.402312 57.397683 57.416948 57.412246 57.397321 57.402668 57.375264 57.402142 57.399480 57.356840 57.395229 57.387882 57.390081 57.393139 80.071310 80.072664 80.070464 80.069931 80.069665 105.846392 105.848197 105.843267 105.839500 105.844045</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.457720756991D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30920.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 10:42:33 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="364">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  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  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        x3="5.32935087"
                        y3="1.28117338"
                        z3="0.81502377"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.7259967"
                        y3="1.27724925"
                        z3="-1.31491092"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.21712964"
                        y3="1.40672548"
                        z3="-2.64713821"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.25362387"
                        y3="0.34770518"
                        z3="-3.40409121"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.58488389"
                        y3="0.34065261"
                        z3="2.86529976"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.57709515"
                        y3="-3.25751822"
                        z3="1.47158728"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.44984373"
                        y3="-0.56681319"
                        z3="-1.38646216"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.08978047"
                        y3="0.66238253"
                        z3="2.88019568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.85422588"
                        y3="1.75873043"
                        z3="1.7135012"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.90253043"
                        y3="-1.48136169"
                        z3="2.05595206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.85014447"
                        y3="-1.84157992"
                        z3="0.30467267"/>
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                        id="a39"
                        x3="-4.781578"
                        y3="1.21877915"
                        z3="-0.81120391"/>
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                        id="a40"
                        x3="-3.94948428"
                        y3="-0.25710014"
                        z3="-1.37574866"/>
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                        id="a41"
                        x3="-6.60949415"
                        y3="-2.15787075"
                        z3="2.4905667"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.12334495"
                        y3="-1.65646428"
                        z3="3.34335944"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.72024848"
                        y3="-0.56453265"
                        z3="0.797017"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.00280353"
                        y3="1.03804434"
                        z3="0.47918854"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.53192092"
                        y3="-2.69266818"
                        z3="-0.02468578"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.99138906"
                        y3="-2.56742524"
                        z3="-0.91783871"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.05470826"
                        y3="0.8361487"
                        z3="-1.56412043"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.35113181"
                        y3="2.03408443"
                        z3="-0.21372176"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.24622737"
                        y3="0.07120076"
                        z3="1.40194479"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.53477462"
                        y3="-1.95467541"
                        z3="0.05779823"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.30955705"
                        y3="-1.82826346"
                        z3="0.03009174"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.20115995"
                        y3="0.29053511"
                        z3="2.00018318"/>
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                        id="a53"
                        x3="2.26425325"
                        y3="-0.57906483"
                        z3="-1.86035052"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.06068005"
                        y3="-2.78249569"
                        z3="1.85857415"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.39204901"
                        y3="1.42374037"
                        z3="1.89192992"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.6793876"
                        y3="-0.02145704"
                        z3="-4.25798023"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.99556003"
                        y3="2.35365238"
                        z3="-2.17179344"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.72003975"
                        y3="2.06050534"
                        z3="-3.89805727"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a10 a58" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">402.2551999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,15,16,17,22,31,28,12,13,14,23,29,24,25,30,27,26,21,11,10,9,8,7,6,4,5,2,1,3/E:(1,2,3)(4,5,6)(10,11,12)/CRV:8.3,9.3,14.3,17.3,18.3,20.3,23.2,24.2,25.2,29.1/rA:58OO1OOONN2N2N2NCCCCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11s12;s11s13;s11s14;s12s13;s12s14;s13s14;s1s2s11;s1;s3s22;s4s23;s5s24;s3s6s25;s6s8;s6s7;s7s27;s9s10s29;s8s9;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s26;s4;s5;s28;s31;s10;s10;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267643</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H27N5O5)]</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="O"
                        id="a1"
                        x3="-1.6559"
                        y3="0.35241"
                        z3="-0.3471"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.10112"
                        y3="1.81526"
                        z3="1.41146"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.89456"
                        y3="1.08036"
                        z3="0.52153"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.42324"
                        y3="-1.12365"
                        z3="-1.5966"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.37721"
                        y3="-1.84952"
                        z3="1.95527"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.21603"
                        y3="0.65423"
                        z3="0.22021"/>
                  <atom elementType="N"
                        id="a7"
                        x3="6.26242"
                        y3="1.66255"
                        z3="-0.0711"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.68524"
                        y3="0.17438"
                        z3="-2.17133"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.45134"
                        y3="0.92851"
                        z3="-3.68904"/>
                  <atom elementType="N"
                        id="a10"
                        x3="7.41931"
                        y3="1.98867"
                        z3="-2.92785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.77876"
                        y3="0.09026"
                        z3="0.78826"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.97697"
                        y3="-0.10068"
                        z3="2.05114"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.80711"
                        y3="-2.19859"
                        z3="1.23951"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.89938"
                        y3="-0.62972"
                        z3="-0.42698"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.64971"
                        y3="0.69223"
                        z3="1.92627"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4761"
                        y3="-1.41271"
                        z3="1.10931"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.5695"
                        y3="0.16011"
                        z3="-0.5611"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.66622"
                        y3="-1.58664"
                        z3="2.37912"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.75933"
                        y3="-0.01821"
                        z3="0.71199"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.58846"
                        y3="-2.11582"
                        z3="-0.10023"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.46355"
                        y3="0.86009"
                        z3="0.68602"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.31104"
                        y3="0.97064"
                        z3="-0.50328"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.67672"
                        y3="0.22191"
                        z3="0.39155"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.22416"
                        y3="-1.12152"
                        z3="-0.16865"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.56405"
                        y3="-1.26153"
                        z3="0.61979"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.00736"
                        y3="0.20599"
                        z3="0.9138"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.45892"
                        y3="0.65779"
                        z3="-1.15583"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.32935"
                        y3="1.28117"
                        z3="0.81502"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.7260"
                        y3="1.27725"
                        z3="-1.31491"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.21713"
                        y3="1.40673"
                        z3="-2.64714"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.25362"
                        y3="0.34771"
                        z3="-3.40409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.58488"
                        y3="0.34065"
                        z3="2.8653"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.57709"
                        y3="-3.25752"
                        z3="1.47159"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.44984"
                        y3="-0.56681"
                        z3="-1.38646"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.08978"
                        y3="0.66238"
                        z3="2.8802"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.85423"
                        y3="1.75873"
                        z3="1.7135"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.90253"
                        y3="-1.48136"
                        z3="2.05595"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.85014"
                        y3="-1.84158"
                        z3="0.30467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.78158"
                        y3="1.21878"
                        z3="-0.8112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.94948"
                        y3="-0.2571"
                        z3="-1.37575"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.60949"
                        y3="-2.15787"
                        z3="2.49057"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.12335"
                        y3="-1.65646"
                        z3="3.34336"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.72025"
                        y3="-0.56453"
                        z3="0.79702"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.0028"
                        y3="1.03804"
                        z3="0.47919"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.53192"
                        y3="-2.69267"
                        z3="-0.02469"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.99139"
                        y3="-2.56743"
                        z3="-0.91784"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.05471"
                        y3="0.83615"
                        z3="-1.56412"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.35113"
                        y3="2.03408"
                        z3="-0.21372"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.24623"
                        y3="0.0712"
                        z3="1.40195"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.53478"
                        y3="-1.95468"
                        z3="0.0578"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.30956"
                        y3="-1.82826"
                        z3="0.03009"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.20116"
                        y3="0.29054"
                        z3="2.00018"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.26425"
                        y3="-0.57907"
                        z3="-1.86035"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.06068"
                        y3="-2.7825"
                        z3="1.85857"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.39205"
                        y3="1.42374"
                        z3="1.89193"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.67939"
                        y3="-0.02146"
                        z3="-4.25798"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.99556"
                        y3="2.35365"
                        z3="-2.17179"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.72004"
                        y3="2.06051"
                        z3="-3.89806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a58" order="S"/>
                  <bond atomRefs2="a10 a57" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C21H27N5O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">402.2551999999997</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/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,15,16,17,22,31,28,12,13,14,23,29,24,25,30,27,26,21,11,10,9,8,7,6,4,5,2,1,3/E:(1,2,3)(4,5,6)(10,11,12)/CRV:8.3,9.3,14.3,17.3,18.3,20.3,23.2,24.2,25.2,29.1/rA:58OO1OOONN2N2N2NCCCCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11s12;s11s13;s11s14;s12s13;s12s14;s13s14;s1s2s11;s1;s3s22;s4s23;s5s24;s3s6s25;s6s8;s6s7;s7s27;s9s10s29;s8s9;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s26;s4;s5;s28;s31;s10;s10;/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-4796.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=000267643-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267643</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000741 0.000134 0.062433 0.022663</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.508208e-04</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">3135.4233307246</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">852</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C21H27N5O5</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="O"
                                 id="a1"
                                 x3="-1.660749"
                                 y3="-0.750887"
                                 z3="-0.405091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.284258"
                                 y3="0.598029"
                                 z3="-2.200181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.667429"
                                 y3="0.843237"
                                 z3="-0.92678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.385555"
                                 y3="-0.961875"
                                 z3="1.568892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.402182"
                                 y3="2.783482"
                                 z3="1.726109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.914716"
                                 y3="1.192017"
                                 z3="-0.22704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="6.093641"
                                 y3="1.262645"
                                 z3="-0.959566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.876608"
                                 y3="-1.153796"
                                 z3="0.625704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.027057"
                                 y3="-2.286867"
                                 z3="0.33762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="7.899789"
                                 y3="-1.236283"
                                 z3="-0.64494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.000517"
                                 y3="-0.147038"
                                 z3="-0.563776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.431854"
                                 y3="0.549374"
                                 z3="-0.822741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.411729"
                                 y3="0.382512"
                                 z3="1.49244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.870625"
                                 y3="-1.721908"
                                 z3="0.15363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.013826"
                                 y3="0.635182"
                                 z3="-1.44543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.989859"
                                 y3="0.465237"
                                 z3="0.877958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.448406"
                                 y3="-1.64382"
                                 z3="-0.464106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.412599"
                                 y3="1.167658"
                                 z3="0.601885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.87222"
                                 y3="-0.937519"
                                 z3="-0.736457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.850949"
                                 y3="-1.104737"
                                 z3="1.578637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.602423"
                                 y3="-0.038994"
                                 z3="-1.169185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.24293"
                                 y3="-0.663915"
                                 z3="-0.849448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.40338"
                                 y3="0.550538"
                                 z3="-0.182828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.87129"
                                 y3="0.35529"
                                 z3="1.287299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.965666"
                                 y3="1.461301"
                                 z3="1.412317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.530399"
                                 y3="1.626806"
                                 z3="-0.033453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.460281"
                                 y3="-0.065549"
                                 z3="0.043848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.940841"
                                 y3="1.939318"
                                 z3="-0.839383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.803936"
                                 y3="-0.000697"
                                 z3="-0.408829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.596437"
                                 y3="-1.174503"
                                 z3="-0.244738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.727215"
                                 y3="-2.220112"
                                 z3="0.736368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.140676"
                                 y3="1.111097"
                                 z3="-1.462449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.389378"
                                 y3="0.823652"
                                 z3="2.5088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.17589"
                                 y3="-2.785346"
                                 z3="0.212703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.693589"
                                 y3="1.69057"
                                 z3="-1.534912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.014901"
                                 y3="0.217648"
                                 z3="-2.470215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.660213"
                                 y3="1.522955"
                                 z3="0.829115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.26406"
                                 y3="-0.084846"
                                 z3="1.505514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.449431"
                                 y3="-2.097756"
                                 z3="-1.475175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.724458"
                                 y3="-2.206738"
                                 z3="0.153275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.426584"
                                 y3="1.129576"
                                 z3="1.047843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.116689"
                                 y3="2.234838"
                                 z3="0.547967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.893791"
                                 y3="-1.009049"
                                 z3="-0.311793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.90776"
                                 y3="-1.382254"
                                 z3="-1.751395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.857784"
                                 y3="-1.17636"
                                 z3="2.036604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.15323"
                                 y3="-1.670859"
                                 z3="2.227953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.225222"
                                 y3="-1.595357"
                                 z3="-0.499567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.199378"
                                 y3="-0.559765"
                                 z3="-1.946549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.260892"
                                 y3="1.434546"
                                 z3="-0.261596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.039769"
                                 y3="0.529963"
                                 z3="1.993509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.739034"
                                 y3="1.167505"
                                 z3="2.147359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.483562"
                                 y3="2.701228"
                                 z3="-0.294923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.331643"
                                 y3="-1.090648"
                                 z3="1.166692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.989309"
                                 y3="2.756062"
                                 z3="2.625432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.777792"
                                 y3="2.963479"
                                 z3="-1.168765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.315197"
                                 y3="-3.122095"
                                 z3="1.19661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.335267"
                                 y3="-0.426784"
                                 z3="-1.083081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="8.418911"
                                 y3="-2.101697"
                                 z3="-0.509057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a57" order="S"/>
                           <bond atomRefs2="a10 a58" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C21H27N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">402.2551999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,15,16,17,22,31,28,12,13,14,23,29,24,25,30,27,26,21,11,10,9,8,7,6,4,5,2,1,3/E:(1,2,3)(4,5,6)(10,11,12)/CRV:8.3,9.3,14.3,17.3,18.3,20.3,23.2,24.2,25.2,29.1/rA:58OO1OOONN2N2N2NCCCCCCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s11s12;s11s13;s11s14;s12s13;s12s14;s13s14;s1s2s11;s1;s3s22;s4s23;s5s24;s3s6s25;s6s8;s6s7;s7s27;s9s10s29;s8s9;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s26;s4;s5;s28;s31;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4253919 0.0541538 0.0527772</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= 28920 NPrTT= 147885 LenC2= 21652 LenP2D= 65320.</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= 364 RedAO= T EigKep= 1.24D-03 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 336 338 338 338 338 MxSgAt= 58 MxSgA2= 58.</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">-1463.97299647577</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1463.89039203610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082604439674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.34636604806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.455974011960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.33390566707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012460380987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.47386445662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139958789554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49009634032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016231883696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138726230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001290921976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49180723736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419975062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49187157999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064342630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49137072862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000500851374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49137932588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008597269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49137477701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004548874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138252918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007752169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138271510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138273246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138273527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138273547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138273540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.49138273549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1464.49138274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.457722366432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.689990450581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.632353370689e+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=      421126 IEndB=      421126 NGot=   402653184 MDV=   402381559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402381559 LenY=   402248622</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652236 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= 610000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 4.69D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 2.36D+02 3.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 6.56D-01 7.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 4.91D-04 1.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 8.09D-08 2.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 1.07D-11 3.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 3.46D-15 4.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 835 with 177 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 267.53 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">353.505 -19.647 248.136 -23.059 -15.276 200.940</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">541.999 -41.003 483.869 -54.396 -60.994 367.715</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">PT15852.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 11:48:54 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.79797 -18.78574 -18.78244 -18.75328 -18.72812 -14.08644 -14.04200 -14.03157 -14.02269 -14.01546 -10.01574 -10.01419 -10.01418 -9.99775 -9.98834 -9.98380 -9.97603 -9.95654 -9.95585 -9.95554 -9.94541 -9.91850 -9.89632 -9.89498 -9.89317 -9.89078 -9.88816 -9.88375 -9.88343 -9.88259 -9.88237 -0.99888 -0.98737 -0.96291 -0.94625 -0.92422 -0.92160 -0.90295 -0.88194 -0.84257 -0.81340 -0.78806 -0.72611 -0.71714 -0.70656 -0.69923 -0.69042 -0.68860 -0.64935 -0.62646 -0.61520 -0.59697 -0.59491 -0.58364 -0.56670 -0.56325 -0.53659 -0.53536 -0.52039 -0.51821 -0.51088 -0.49245 -0.48773 -0.47777 -0.46957 -0.46423 -0.45949 -0.45651 -0.43936 -0.43115 -0.42260 -0.41657 -0.41529 -0.41166 -0.40158 -0.39719 -0.39670 -0.39277 -0.38862 -0.38594 -0.37887 -0.36709 -0.36149 -0.35817 -0.35518 -0.35403 -0.34292 -0.34202 -0.34022 -0.33837 -0.32971 -0.32825 -0.30258 -0.29693 -0.29472 -0.28550 -0.28357 -0.28041 -0.28020 -0.27903 -0.27479 -0.26299 -0.25683 -0.25546 -0.25207 -0.25010 -0.24255 -0.23840 -0.23777 -0.23256 -0.22032 -0.21761 -0.21577 -0.20075</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.08163 -0.05816 -0.04086 -0.02935 0.01266 0.02785 0.04841 0.05450 0.06967 0.07522 0.08054 0.08330 0.09153 0.09590 0.10009 0.10170 0.10650 0.10731 0.10865 0.11783 0.11911 0.12129 0.12257 0.12500 0.13025 0.13467 0.13493 0.14263 0.14614 0.14832 0.15264 0.15742 0.15870 0.16163 0.16501 0.17072 0.17862 0.17924 0.18471 0.19256 0.19422 0.19596 0.19903 0.19994 0.20447 0.20708 0.21088 0.21405 0.21759 0.21846 0.22111 0.22349 0.23048 0.23344 0.23574 0.23752 0.23846 0.24569 0.25430 0.25765 0.26065 0.26849 0.27343 0.27529 0.27688 0.27998 0.28597 0.28916 0.29097 0.29972 0.30431 0.30571 0.30754 0.31074 0.31704 0.31761 0.32568 0.32759 0.33388 0.34325 0.34966 0.35426 0.35747 0.35830 0.36109 0.36574 0.37148 0.37779 0.38364 0.39149 0.39389 0.39737 0.40399 0.40528 0.41251 0.41379 0.41979 0.42997 0.43650 0.44304 0.44935 0.45423 0.45996 0.46229 0.46497 0.47184 0.47333 0.47498 0.48697 0.49598 0.49791 0.50676 0.51013 0.51166 0.51882 0.52151 0.53485 0.54009 0.54505 0.54647 0.55331 0.55571 0.56190 0.57258 0.58375 0.58724 0.60407 0.60562 0.62696 0.63030 0.64750 0.65485 0.67284 0.68115 0.69037 0.69787 0.70685 0.71313 0.72161 0.73295 0.74283 0.75189 0.77016 0.78357 0.78746 0.79843 0.80013 0.81405 0.81882 0.83009 0.83538 0.84017 0.84882 0.86115 0.86747 0.88090 0.88419 0.89140 0.90786 0.92654 0.93185 0.93923 0.94650 0.95037 0.95306 0.95903 0.96809 0.99345 0.99835 1.01360 1.02436 1.02701 1.03670 1.04947 1.05186 1.05499 1.05919 1.06358 1.07399 1.07717 1.09701 1.09987 1.11891 1.13020 1.13554 1.14924 1.16073 1.16659 1.17378 1.19438 1.19665 1.20609 1.21043 1.21163 1.22990 1.24484 1.25319 1.25486 1.26639 1.28282 1.29738 1.32002 1.36707 1.38338 1.38498 1.40913 1.43346 1.45882 1.46958 1.47131 1.49580 1.50133 1.52780 1.54175 1.71462 1.73169 1.79223 1.84759 1.84979 22.33474 22.40989 22.41939 22.44257 22.48829 22.52593 22.53766 22.54761 22.57747 22.59722 22.60119 22.61071 22.63576 22.64586 22.68204 22.68461 22.69133 22.69468 22.70101 22.70742 22.72841 31.43323 31.47161 31.50686 31.52773 31.54763 41.50308 41.53322 41.56132 41.57108 41.60457</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.269507 -0.215125 -0.264474 -0.454857 -0.454985 -0.169876 -0.083173 -0.201714 -0.056808 -0.603699 0.282927 -0.098880 -0.098911 -0.098817 -0.535150 -0.531759 -0.526758 -0.447555 -0.448017 -0.450719 0.136728 -0.350536 -0.014465 -0.185554 -0.198237 -0.051956 0.250268 -0.198691 -0.110831 0.172712 -0.313750 0.199678 0.198907 0.200831 0.221143 0.221129 0.200938 0.229778 0.205066 0.235031 0.196550 0.194609 0.196163 0.196068 0.196767 0.198580 0.255619 0.252273 0.259799 0.247754 0.266222 0.241174 0.405246 0.350536 0.276348 0.256832 0.350049 0.339079</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.269507 -0.215125 -0.264474 -0.049612 -0.104449 -0.169876 -0.083173 -0.201714 -0.056808 0.085428 0.282927 0.100797 0.099996 0.102014 -0.092878 -0.101043 -0.086661 -0.056397 -0.055786 -0.055372 0.136728 0.157355 0.245334 0.062200 0.067986 0.189218 0.250268 0.077657 -0.110831 0.172712 -0.056918</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.60899600e-01 4.12927518e-01 8.88780154e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.53504575e+02 -1.96469216e+01 2.48136057e+02 -2.30585134e+01 -1.52761094e+01 2.00939739e+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">-35.4230 -6.8625 -4.0576 -0.0014 -0.0010 -0.0006 6.7377 11.3600 13.2187</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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      </module>
   </module>
</module>
