<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104246</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0051"
                        y3="-0.1936"
                        z3="-0.4937"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.7678"
                        y3="2.3667"
                        z3="0.3605"/>
                  <atom elementType="O" id="a3" x3="5.7684" y3="2.3667" z3="0.3563"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.3288"
                        y3="-2.9330"
                        z3="-0.0310"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.3322"
                        y3="-2.9331"
                        z3="-0.0288"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.2446"
                        y3="2.2621"
                        z3="-0.1921"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.2444"
                        y3="2.2597"
                        z3="-0.1927"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.6978"
                        y3="1.7755"
                        z3="-1.2981"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.6847"
                        y3="1.7760"
                        z3="-1.2993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.7111"
                        y3="0.2861"
                        z3="-0.0670"/>
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                        id="a11"
                        x3="4.7126"
                        y3="0.2851"
                        z3="-0.0682"/>
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                        id="a12"
                        x3="-4.8688"
                        y3="-1.0978"
                        z3="-0.1661"/>
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                        x3="4.8714"
                        y3="-1.0988"
                        z3="-0.1672"/>
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                        x3="-3.4534"
                        y3="0.8627"
                        z3="-0.2813"/>
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                        x3="3.4544"
                        y3="0.8606"
                        z3="-0.2824"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3599"
                        y3="0.0544"
                        z3="-0.5932"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3494"
                        y3="0.0565"
                        z3="-0.5961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.1846"
                        y3="0.5284"
                        z3="0.4858"/>
                  <atom elementType="C"
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                        x3="7.1858"
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                        z3="0.4853"/>
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                        id="a20"
                        x3="-7.3424"
                        y3="-0.8555"
                        z3="0.3869"/>
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                        id="a21"
                        x3="7.3447"
                        y3="-0.8546"
                        z3="0.3863"/>
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                        id="a22"
                        x3="-5.8633"
                        y3="1.1498"
                        z3="0.2625"/>
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                        id="a23"
                        x3="5.8640"
                        y3="1.1496"
                        z3="0.2615"/>
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                        x3="-6.1901"
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                        z3="0.0574"/>
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                        x3="6.1933"
                        y3="-1.7192"
                        z3="0.0564"/>
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                        id="a26"
                        x3="-3.7687"
                        y3="-1.9052"
                        z3="-0.4792"/>
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                        id="a27"
                        x3="3.7720"
                        y3="-1.9071"
                        z3="-0.4802"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.5171"
                        y3="-1.3265"
                        z3="-0.6920"/>
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                        x3="2.5199"
                        y3="-1.3295"
                        z3="-0.6928"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.0441"
                        y3="0.6119"
                        z3="-0.8224"/>
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                        id="a31"
                        x3="1.0451"
                        y3="0.6077"
                        z3="-0.8218"/>
                  <atom elementType="C"
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                        x3="-8.2847"
                        y3="1.3361"
                        z3="0.7984"/>
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                        x3="8.2851"
                        y3="1.3376"
                        z3="0.7989"/>
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                        x3="-8.6002"
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                        x3="8.6028"
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                        x3="-9.5363"
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                        z3="1.0107"/>
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                        id="a37"
                        x3="9.5370"
                        y3="0.7600"
                        z3="1.0119"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-9.6938"
                        y3="-0.6236"
                        z3="0.9119"/>
                  <atom elementType="C"
                        id="a39"
                        x3="9.6955"
                        y3="-0.6209"
                        z3="0.9132"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.8661"
                        y3="-2.9843"
                        z3="-0.5640"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.8702"
                        y3="-2.9860"
                        z3="-0.5649"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.6859"
                        y3="-1.9815"
                        z3="-0.9430"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.6897"
                        y3="-1.9868"
                        z3="-0.9429"/>
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                        id="a44"
                        x3="-8.1911"
                        y3="2.4155"
                        z3="0.8818"/>
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                        id="a45"
                        x3="8.1906"
                        y3="2.4169"
                        z3="0.8825"/>
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                        x3="-8.7491"
                        y3="-2.5061"
                        z3="0.5293"/>
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                        id="a47"
                        x3="8.7525"
                        y3="-2.5041"
                        z3="0.5300"/>
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                        id="a48"
                        x3="-2.3284"
                        y3="2.6640"
                        z3="-0.3327"/>
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                        id="a49"
                        x3="-4.0106"
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                        z3="0.0324"/>
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                        id="a50"
                        x3="2.3284"
                        y3="2.6613"
                        z3="-0.3353"/>
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                        id="a51"
                        x3="4.0101"
                        y3="2.8792"
                        z3="0.0310"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-10.3894"
                        y3="1.3846"
                        z3="1.2533"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.3895"
                        y3="1.3877"
                        z3="1.2552"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-10.6694"
                        y3="-1.0714"
                        z3="1.0776"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.6713"
                        y3="-1.0681"
                        z3="1.0796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a7 a51" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
               </bondArray>
               <formula concise="C 30 H 16 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">496.34479999999957</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/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,36,37,34,35,32,33,26,27,28,29,20,21,18,19,12,13,16,17,10,11,14,15,24,25,22,23,30,31,6,7,8,9,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.2,34.2,35.1,36.1,37.1,38.1/rA:55OO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s10;s11;s6s10;s7s11;s14;s15;;;s18;s19;s2s10s18;s3s11s19;s4s12s20;s5s13s21;s12;s13;s16s26;s17s27;s1s8s16;s1s9s17;s18;s19;s20;s21;s32;s33;s34s36;s35s37;s26;s27;s28;s29;s32;s33;s34;s35;s6;s6;s7;s7;s36;s37;s38;s39;/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-17266.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=000104246.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104246</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 26 26 27 27 28 29 32 32 33 33 34 34 35 35 36 36 37 37 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 31 22 23 24 25 14 48 49 15 50 51 9 30 31 12 14 22 13 15 23 24 26 25 27 16 17 28 30 29 31 20 22 32 21 23 33 24 34 25 35 28 40 29 41 42 43 36 44 37 45 38 46 39 47 38 52 39 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3551 1.3611 1.2246 1.2245 1.2248 1.2248 1.4177 1.0103 1.01 1.4176 1.0103 1.01 1.3825 1.3039 1.3126 1.3964 1.4001 1.4772 1.3965 1.4001 1.4771 1.4772 1.4001 1.4773 1.4 1.3951 1.4021 1.3933 1.4473 1.3998 1.4339 1.3964 1.4771 1.4001 1.3965 1.4772 1.4001 1.4773 1.4 1.4772 1.4 1.3952 1.0868 1.3952 1.0867 1.0876 1.088 1.3951 1.0867 1.3951 1.0866 1.3952 1.0867 1.3951 1.0867 1.3936 1.0862 1.3935 1.0863 1.0862 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">30 14 14 48 15 15 50 9 8 12 12 14 13 13 15 10 10 24 11 11 25 6 6 10 7 7 11 14 14 28 15 15 29 20 20 22 21 21 23 18 18 24 19 19 25 2 2 10 3 3 11 4 4 12 5 5 13 12 12 28 13 13 29 16 16 26 17 17 27 1 1 8 1 1 9 18 18 36 19 19 37 20 20 38 21 21 39 32 32 38 33 33 39 34 34 36 35 35 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">31 48 49 49 50 51 51 30 31 14 22 22 15 23 23 24 26 26 25 27 27 10 16 16 11 17 17 28 30 30 29 31 31 22 32 32 23 33 33 24 34 34 25 35 35 10 18 18 11 19 19 12 20 20 13 21 21 28 40 40 29 41 41 26 42 42 27 43 43 8 16 16 9 17 17 36 44 44 37 45 45 38 46 46 39 47 47 38 52 52 39 53 53 36 54 54 37 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">100.5547 121.1628 120.468 118.3588 121.1782 120.4683 118.3467 105.4398 105.8988 119.9169 120.4779 119.6052 119.9137 120.4761 119.6103 120.4812 119.9121 119.6066 120.4776 119.9142 119.6082 121.951 118.0683 119.9808 121.947 117.6069 120.4461 120.1079 121.6559 118.2363 119.1628 122.1157 118.7215 120.4848 119.9173 119.5979 120.4783 119.9114 119.6103 120.473 119.923 119.6041 120.4748 119.9157 119.6094 122.5509 118.406 119.0431 122.5577 118.3926 119.0496 120.484 120.4759 119.0401 120.4764 120.48 119.0436 119.9854 121.3078 118.7066 119.9861 121.3116 118.7021 120.0969 121.8031 118.0974 120.5771 121.4063 118.0144 114.5386 115.4468 130.0145 113.5681 115.9509 130.481 119.9747 121.4992 118.5261 119.9845 121.492 118.5235 119.9788 121.3414 118.6798 119.9821 121.3339 118.684 120.1079 119.9431 119.949 120.1026 119.9476 119.9498 120.0984 119.9489 119.9527 120.1036 119.9411 119.9553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">31 31 30 30 48 48 49 49 50 50 51 51 30 9 9 8 8 14 14 22 22 12 12 22 22 12 12 14 14 15 15 23 23 13 13 23 23 13 13 15 15 10 10 26 26 10 10 24 24 11 11 27 27 11 11 25 25 6 6 10 10 7 7 11 11 14 14 30 30 14 14 28 28 15 15 31 31 15 15 29 29 22 22 32 32 20 20 32 32 20 20 22 22 23 23 33 33 21 21 33 33 21 21 23 23 18 18 34 34 18 18 24 24 19 19 35 35 19 19 25 25 12 12 40 40 13 13 41 41 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 32 32 52 52 33 33 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">30 30 31 31 14 14 14 14 15 15 15 15 9 30 30 31 31 12 12 12 12 14 14 14 14 22 22 22 22 13 13 13 13 15 15 15 15 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 16 16 16 16 17 17 17 17 28 28 28 28 30 30 30 30 29 29 29 29 31 31 31 31 20 20 20 20 22 22 22 22 32 32 32 32 21 21 21 21 23 23 23 23 33 33 33 33 24 24 24 24 34 34 34 34 25 25 25 25 35 35 35 35 28 28 28 28 29 29 29 29 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 38 38 38 38 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">8 16 9 17 10 16 10 16 11 17 11 17 31 1 16 1 17 24 26 24 26 6 16 6 16 2 18 2 18 25 27 25 27 7 17 7 17 3 19 3 19 4 20 4 20 28 40 28 40 5 21 5 21 29 41 29 41 28 30 28 30 29 31 29 31 26 42 26 42 1 8 1 8 27 43 27 43 1 9 1 9 24 34 24 34 2 10 2 10 36 44 36 44 25 35 25 35 3 11 3 11 37 45 37 45 4 12 4 12 38 46 38 46 5 13 5 13 39 47 39 47 16 42 16 42 17 43 17 43 38 52 38 52 39 53 39 53 36 54 36 54 37 55 37 55 34 54 34 54 35 55 35 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-0.0052 -179.9751 -0.0061 179.9552 178.8871 -1.1234 0.0732 -179.9373 -179.031 0.9469 0.001 179.9789 -0.0163 0.0137 179.9782 0.0143 -179.94 -179.9945 0.0152 -0.0169 179.9929 179.98 -0.0093 0.0021 -179.9872 179.9125 0.0076 -0.1098 179.9853 -179.9969 -0.0088 0.0045 179.9926 179.9904 0.0132 -0.0109 -179.9881 179.9079 -0.0135 -0.0908 179.9878 179.9169 0.018 -0.0928 -179.9918 -0.0156 -179.8768 179.994 0.1329 179.909 0.0038 -0.0792 -179.9844 0.0045 179.8775 179.9928 -0.1342 -179.9859 -0.0176 0.0038 179.9722 -179.9914 -0.0104 -0.0132 179.9678 -0.0043 179.3952 -179.9737 -0.5742 149.9924 -29.9718 -30.0387 149.9971 0.009 -179.4411 -179.9727 0.5772 -149.9327 30.0207 30.0484 -149.9981 0.0006 -179.9765 179.9841 0.0069 -179.9082 0.0007 0.1084 -179.9828 0.0082 -179.9975 179.9918 -0.0139 -0.0064 -179.9884 179.9872 0.0051 -179.9102 0.0145 0.0962 -179.979 0.0026 -179.9954 179.9962 -0.0018 -179.9086 -0.0097 0.0686 179.9676 -0.0172 -179.9991 -179.9945 0.0235 -179.908 -0.0028 0.0741 179.9792 -0.0084 179.9899 -179.9906 0.0078 0.0102 -179.4113 179.8749 0.4534 -0.0047 179.4637 -179.881 -0.4126 -0.013 179.9932 179.9925 -0.0013 -0.0071 -179.9987 179.9909 -0.0007 0.0124 -179.9904 179.9948 -0.0079 0.0039 -179.9974 -179.9945 0.0043 0.0027 -179.9946 179.9965 -0.0008 0.0038 -179.9949 179.9955 -0.0032</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">323</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 35511 NPrTT= 187222 LenC2= 22578 LenP2D= 68802.</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= 422 RedAO= T EigKep= 1.30D-04 NBF= 422</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</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 10 out of a maximum of 323</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="313">2.68311 2.68320 2.43768 2.43768 2.40565 2.40566 2.57248 1.95155 1.95218 2.57247 1.95155 1.95217 2.68309 2.54879 2.54878 2.70026 2.74666 2.78592 2.70026 2.74668 2.78595 2.83725 2.67147 2.83725 2.67147 2.74911 2.74912 2.67535 2.72883 2.67534 2.72883 2.69111 2.82260 2.67733 2.69110 2.82260 2.67733 2.81406 2.67769 2.81405 2.67769 2.65241 2.06543 2.65240 2.06543 2.06762 2.06762 2.66337 2.06748 2.66337 2.06748 2.66183 2.06831 2.66183 2.06831 2.68081 2.06966 2.68081 2.06966 2.06940 2.06940 1.80424 2.07520 2.03166 2.17633 2.07521 2.03168 2.17630 1.87514 1.87513 2.08415 2.09949 2.09954 2.08413 2.09948 2.09958 2.12086 2.11294 2.04939 2.12087 2.11295 2.04937 2.11542 2.10470 2.06307 2.11546 2.10465 2.06308 2.09716 2.08933 2.09669 2.09717 2.08932 2.09670 2.11846 2.08655 2.07818 2.11847 2.08655 2.07817 2.10295 2.09356 2.08668 2.10295 2.09356 2.08668 2.13455 2.07834 2.07030 2.13458 2.07830 2.07030 2.10929 2.11958 2.05431 2.10929 2.11958 2.05431 2.09503 2.06466 2.12349 2.09504 2.06466 2.12349 2.11402 2.07078 2.09838 2.11401 2.07078 2.09839 1.93514 2.09952 2.24852 1.93512 2.09951 2.24856 2.09821 2.06242 2.12256 2.09821 2.06241 2.12256 2.09708 2.06291 2.12319 2.09708 2.06291 2.12319 2.09750 2.09291 2.09278 2.09750 2.09291 2.09278 2.09347 2.09573 2.09398 2.09347 2.09573 2.09398 -0.00064 3.13878 0.00065 -3.13886 -3.13943 0.00126 0.00082 3.14151 3.13887 -0.00166 -0.00077 -3.14130 0.00002 0.00040 -3.13879 -0.00044 3.13885 -3.13974 0.00139 0.00061 -3.14145 3.14116 0.00045 0.00081 -3.13990 3.14094 -0.00128 -0.00191 3.13906 3.13965 -0.00143 -0.00070 3.14140 -3.14076 -0.00021 -0.00041 3.14014 -3.14082 0.00102 0.00203 -3.13932 -3.14149 0.00084 0.00055 -3.14031 -0.00185 3.14043 3.13930 -0.00161 3.14133 -0.00044 -0.00075 3.14066 0.00173 -3.14051 -3.13938 0.00156 3.14062 -0.00285 -0.00184 3.13786 -3.14106 0.00235 0.00156 -3.13820 0.00144 -3.14085 -3.13826 0.00263 -3.13719 0.00180 0.00251 3.14150 -0.00132 3.14094 3.13844 -0.00248 3.13740 -0.00171 -0.00237 -3.14147 0.00098 -3.14070 -3.14147 0.00003 3.14148 0.00049 0.00074 -3.14024 0.00001 -3.14100 3.14076 -0.00025 -0.00097 3.14068 3.14149 -0.00004 -3.14154 -0.00019 -0.00082 3.14054 -0.00001 3.14098 -3.14075 0.00024 3.14071 -0.00163 -0.00080 3.14005 0.00003 -3.14150 3.14153 0.00001 -3.14050 0.00127 0.00104 -3.14038 -0.00001 3.14152 -3.14155 -0.00002 0.00042 -3.14046 3.14130 0.00042 -0.00034 3.14058 -3.14125 -0.00034 -0.00011 -3.14146 3.14088 -0.00047 0.00012 3.14147 -3.14086 0.00049 -0.00012 3.14155 3.14140 -0.00011 0.00012 -3.14155 -3.14141 0.00010 0.00016 -3.14151 3.14152 -0.00016 -0.00017 3.14150 -3.14152 0.00015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000268 0.000045 0.009946 0.002705</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.095390e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 26 26 27 27 28 29 32 32 33 33 34 34 35 35 36 36 37 37 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 31 22 23 24 25 14 48 49 15 50 51 9 30 31 12 14 22 13 15 23 24 26 25 27 16 17 28 30 29 31 20 22 32 21 23 33 24 34 25 35 28 40 29 41 42 43 36 44 37 45 38 46 39 47 38 52 39 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4199 1.42 1.29 1.2899 1.273 1.273 1.3615 1.0327 1.0331 1.3615 1.0327 1.0331 1.4201 1.3487 1.3487 1.429 1.4534 1.4743 1.429 1.4534 1.4742 1.5014 1.4137 1.5014 1.4137 1.4547 1.4547 1.4157 1.4441 1.4157 1.4441 1.4241 1.4937 1.4168 1.4241 1.4937 1.4168 1.4892 1.417 1.4892 1.417 1.4037 1.093 1.4036 1.093 1.0942 1.0942 1.4094 1.0941 1.4094 1.0941 1.4086 1.0945 1.4086 1.0945 1.4186 1.0952 1.4186 1.0952 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">30 14 14 48 15 15 50 9 8 12 12 14 13 13 15 10 10 24 11 11 25 6 6 10 7 7 11 14 14 28 15 15 29 20 20 22 21 21 23 18 18 24 19 19 25 2 2 10 3 3 11 4 4 12 5 5 13 12 12 28 13 13 29 16 16 26 17 17 27 1 1 8 1 1 9 18 18 36 19 19 37 20 20 38 21 21 39 32 32 38 33 33 39 34 34 36 35 35 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">31 48 49 49 50 51 51 30 31 14 22 22 15 23 23 24 26 26 25 27 27 10 16 16 11 17 17 28 30 30 29 31 31 22 32 32 23 33 33 24 34 34 25 35 35 10 18 18 11 19 19 12 20 20 13 21 21 28 40 40 29 41 41 26 42 42 27 43 43 8 16 16 9 17 17 36 44 44 37 45 45 38 46 46 39 47 47 38 52 52 39 53 53 36 54 54 37 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">103.4065 118.9234 116.4079 124.6683 118.9263 116.4086 124.6649 107.4475 107.446 119.4163 120.2929 120.2908 119.4168 120.2947 120.2884 121.5192 121.0598 117.4211 121.5185 121.0587 117.4227 121.2123 120.5862 118.2015 121.2084 120.589 118.2026 120.1677 119.6883 120.144 120.1659 119.6893 120.1448 121.3816 119.5519 119.0665 121.3814 119.5519 119.0667 120.4928 119.9507 119.5566 120.4931 119.9506 119.5563 122.2982 119.0851 118.6167 122.2959 119.0884 118.6156 120.8593 121.4439 117.6968 120.8594 121.4441 117.6965 120.0354 118.3006 121.6641 120.0365 118.3 121.6635 121.1194 118.6548 120.2258 121.1194 118.6541 120.2265 110.8509 120.3176 128.8314 110.8491 120.3173 128.8336 120.2195 118.1683 121.6122 120.2195 118.1681 121.6123 120.1552 118.1953 121.6496 120.1552 118.1954 121.6494 120.1762 119.9165 119.9073 120.1761 119.9166 119.9072 119.9466 120.0785 119.9749 119.9467 120.0784 119.975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="152">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">31 31 30 30 48 48 49 49 50 50 51 51 30 9 9 8 8 14 14 22 22 12 12 22 22 12 12 14 14 15 15 23 23 13 13 23 23 13 13 15 15 10 10 26 26 10 10 24 24 11 11 27 27 11 11 25 25 6 6 10 10 7 7 11 11 14 14 30 30 14 14 28 28 15 15 31 31 15 15 29 29 22 22 32 32 20 20 32 32 20 20 22 22 23 23 33 33 21 21 33 33 21 21 23 23 18 18 34 34 18 18 24 24 19 19 35 35 19 19 25 25 12 12 40 40 13 13 41 41 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 32 32 52 52 33 33 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">30 30 31 31 14 14 14 14 15 15 15 15 9 30 30 31 31 12 12 12 12 14 14 14 14 22 22 22 22 13 13 13 13 15 15 15 15 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 16 16 16 16 17 17 17 17 28 28 28 28 30 30 30 30 29 29 29 29 31 31 31 31 20 20 20 20 22 22 22 22 32 32 32 32 21 21 21 21 23 23 23 23 33 33 33 33 24 24 24 24 34 34 34 34 25 25 25 25 35 35 35 35 28 28 28 28 29 29 29 29 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 38 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">8 16 9 17 10 16 10 16 11 17 11 17 31 1 16 1 17 24 26 24 26 6 16 6 16 2 18 2 18 25 27 25 27 7 17 7 17 3 19 3 19 4 20 4 20 28 40 28 40 5 21 5 21 29 41 29 41 28 30 28 30 29 31 29 31 26 42 26 42 1 8 1 8 27 43 27 43 1 9 1 9 24 34 24 34 2 10 2 10 36 44 36 44 25 35 25 35 3 11 3 11 37 45 37 45 4 12 4 12 38 46 38 46 5 13 5 13 39 47 39 47 16 42 16 42 17 43 17 43 38 52 38 52 39 53 39 53 36 54 36 54 37 55 37 55 34 54 34 54 35 55 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">-0.0849 179.8382 0.0827 -179.8396 -179.7939 0.1865 -0.007 179.9734 179.8158 -0.1631 -0.0086 -179.9875 -0.0033 0.0572 -179.8576 -0.0517 179.8622 -179.8596 0.087 0.0631 -179.9904 179.9793 -0.0015 0.0566 -179.9242 179.9444 -0.0954 -0.1336 179.8266 179.8636 -0.0864 -0.0603 179.9897 -179.9644 0.015 -0.0405 179.9389 -179.9625 0.092 0.1142 -179.8313 -180.0437 0.0278 0.0079 -179.9206 -0.0964 179.9363 179.8523 -0.1151 180.0676 -0.032 0.0193 179.9197 0.0867 -179.9442 -179.8653 0.1038 179.9445 -0.1574 -0.0746 179.8235 -179.9647 0.139 0.0558 -179.8405 0.0678 -179.9653 -179.8298 0.1371 -179.8551 0.0526 0.043 179.9507 -0.0577 179.9746 179.8381 -0.1296 179.8771 -0.0297 -0.0192 -179.926 0.0549 -179.9521 -179.9835 0.0096 179.9982 0.0367 0.0364 -179.9251 -0.004 -179.969 179.9586 -0.0065 -0.0626 179.9459 179.9812 -0.0103 -179.978 -0.0307 -0.0215 179.9258 0.0033 179.9671 -179.954 0.0098 179.9854 -0.0865 -0.0078 179.9203 -0.0033 -179.9996 179.9898 -0.0064 -180.007 0.0932 -0.0154 -179.9152 0.0049 180.0001 -179.9867 0.0086 0.0179 -179.9485 179.9841 0.0177 -0.0136 179.9537 -179.9816 -0.0144 -0.0079 -179.9935 179.956 -0.0296 0.0092 179.994 -179.9534 0.0314 -0.0085 179.999 179.9876 -0.0048 0.0075 -179.9999 -179.9875 0.005 0.0142 -179.9934 179.9998 -0.0078 -0.0146 179.9928 -179.9994</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0051"
                                 y3="-0.1936"
                                 z3="-0.4937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.7678"
                                 y3="2.3667"
                                 z3="0.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.7684" y3="2.3667" z3="0.3563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.3288"
                                 y3="-2.9330"
                                 z3="-0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.3322"
                                 y3="-2.9331"
                                 z3="-0.0288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.2446"
                                 y3="2.2621"
                                 z3="-0.1921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.2444"
                                 y3="2.2597"
                                 z3="-0.1927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.6978"
                                 y3="1.7755"
                                 z3="-1.2981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.6847"
                                 y3="1.7760"
                                 z3="-1.2993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.7111"
                                 y3="0.2861"
                                 z3="-0.0670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.7126"
                                 y3="0.2851"
                                 z3="-0.0682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.8688"
                                 y3="-1.0978"
                                 z3="-0.1661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.8714"
                                 y3="-1.0988"
                                 z3="-0.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4534"
                                 y3="0.8627"
                                 z3="-0.2813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4544"
                                 y3="0.8606"
                                 z3="-0.2824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3599"
                                 y3="0.0544"
                                 z3="-0.5932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.3494"
                                 y3="0.0565"
                                 z3="-0.5961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.1846"
                                 y3="0.5284"
                                 z3="0.4858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.1858"
                                 y3="0.5293"
                                 z3="0.4853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.3424"
                                 y3="-0.8555"
                                 z3="0.3869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.3447"
                                 y3="-0.8546"
                                 z3="0.3863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.8633"
                                 y3="1.1498"
                                 z3="0.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.8640"
                                 y3="1.1496"
                                 z3="0.2615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.1901"
                                 y3="-1.7193"
                                 z3="0.0574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.1933"
                                 y3="-1.7192"
                                 z3="0.0564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.7687"
                                 y3="-1.9052"
                                 z3="-0.4792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.7720"
                                 y3="-1.9071"
                                 z3="-0.4802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.5171"
                                 y3="-1.3265"
                                 z3="-0.6920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.5199"
                                 y3="-1.3295"
                                 z3="-0.6928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.0441"
                                 y3="0.6119"
                                 z3="-0.8224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.0451"
                                 y3="0.6077"
                                 z3="-0.8218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.2847"
                                 y3="1.3361"
                                 z3="0.7984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.2851"
                                 y3="1.3376"
                                 z3="0.7989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.6002"
                                 y3="-1.4320"
                                 z3="0.6004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.6028"
                                 y3="-1.4301"
                                 z3="0.6010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.5363"
                                 y3="0.7575"
                                 z3="1.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="9.5370"
                                 y3="0.7600"
                                 z3="1.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-9.6938"
                                 y3="-0.6236"
                                 z3="0.9119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="9.6955"
                                 y3="-0.6209"
                                 z3="0.9132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.8661"
                                 y3="-2.9843"
                                 z3="-0.5640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.8702"
                                 y3="-2.9860"
                                 z3="-0.5649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.6859"
                                 y3="-1.9815"
                                 z3="-0.9430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.6897"
                                 y3="-1.9868"
                                 z3="-0.9429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.1911"
                                 y3="2.4155"
                                 z3="0.8818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.1906"
                                 y3="2.4169"
                                 z3="0.8825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.7491"
                                 y3="-2.5061"
                                 z3="0.5293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.7525"
                                 y3="-2.5041"
                                 z3="0.5300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.3284"
                                 y3="2.6640"
                                 z3="-0.3327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.0106"
                                 y3="2.8809"
                                 z3="0.0324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.3284"
                                 y3="2.6613"
                                 z3="-0.3353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.0101"
                                 y3="2.8792"
                                 z3="0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.3894"
                                 y3="1.3846"
                                 z3="1.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.3895"
                                 y3="1.3877"
                                 z3="1.2552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-10.6694"
                                 y3="-1.0714"
                                 z3="1.0776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.6713"
                                 y3="-1.0681"
                                 z3="1.0796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a7 a51" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a45" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a46" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a52" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a53" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 30 H 16 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">496.34479999999957</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,36,37,34,35,32,33,26,27,28,29,20,21,18,19,12,13,16,17,10,11,14,15,24,25,22,23,30,31,6,7,8,9,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.2,34.2,35.1,36.1,37.1,38.1/rA:55OO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s10;s11;s6s10;s7s11;s14;s15;;;s18;s19;s2s10s18;s3s11s19;s4s12s20;s5s13s21;s12;s13;s16s26;s17s27;s1s8s16;s1s9s17;s18;s19;s20;s21;s32;s33;s34s36;s35s37;s26;s27;s28;s29;s32;s33;s34;s35;s6;s6;s7;s7;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3626730 0.0283253 0.0268042</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-14.05890 -14.05868 -14.01151 -14.01072 -10.02454 -10.02431 -10.00083 -10.00024 -9.99875 -9.99825 -9.98477 -9.98341 -9.94984 -9.94886 -9.93985 -9.93904 -9.93793 -9.93680 -9.93502 -9.93426 -9.93302 -9.93256 -9.93238 -9.93195 -9.92650 -9.92613 -9.92582 -9.92547 -9.92341 -9.92313 -9.92302 -9.92274 -9.92176 -9.92107 -1.14125 -0.99509 -0.99455 -0.98750 -0.98696 -0.96749 -0.87108 -0.86288 -0.82001 -0.81876 -0.81835 -0.80255 -0.80180 -0.75817 -0.74943 -0.72022 -0.71504 -0.70859 -0.70818 -0.70246 -0.70159 -0.66008 -0.64981 -0.62957 -0.62111 -0.60528 -0.60299 -0.59711 -0.57859 -0.56818 -0.55924 -0.53698 -0.53649 -0.52810 -0.52180 -0.51932 -0.51183 -0.49230 -0.48143 -0.47827 -0.47790 -0.45962 -0.45472 -0.45446 -0.44759 -0.44508 -0.43632 -0.43313 -0.42826 -0.42770 -0.42310 -0.42056 -0.41946 -0.40526 -0.40355 -0.40142 -0.40102 -0.38561 -0.38442 -0.38230 -0.38136 -0.38115 -0.37967 -0.37532 -0.36990 -0.36798 -0.36371 -0.35057 -0.35014 -0.34434 -0.34013 -0.33662 -0.33522 -0.33444 -0.32137 -0.32098 -0.30483 -0.30368 -0.29565 -0.29372 -0.26773 -0.25832 -0.25615 -0.25572 -0.24991 -0.24952 -0.24682 -0.22738 -0.22686 -0.21652 -0.21597 -0.20755 -0.20087</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="290">-0.14242 -0.13714 -0.09871 -0.09186 -0.08555 -0.07250 -0.04977 -0.04814 -0.03705 -0.02741 0.00799 0.00888 0.01547 0.01983 0.06256 0.07514 0.07872 0.08992 0.09209 0.09539 0.09575 0.09910 0.10820 0.11361 0.11748 0.11852 0.12605 0.12667 0.13847 0.14493 0.14603 0.15041 0.15243 0.15268 0.15394 0.16590 0.17178 0.17281 0.17553 0.17976 0.18295 0.18543 0.18739 0.19196 0.19355 0.19418 0.20159 0.20365 0.20768 0.21055 0.21485 0.21517 0.21702 0.21999 0.22688 0.23037 0.23650 0.24188 0.25037 0.25219 0.25544 0.25843 0.26676 0.26773 0.27113 0.27378 0.27612 0.27728 0.28183 0.28332 0.28824 0.28889 0.29204 0.29783 0.30276 0.30607 0.30702 0.31019 0.31186 0.31688 0.31788 0.32407 0.32517 0.32622 0.33782 0.34118 0.34466 0.34580 0.34911 0.35217 0.35350 0.35508 0.35976 0.36119 0.36174 0.36352 0.36434 0.36508 0.36777 0.36843 0.37024 0.37153 0.37675 0.38012 0.38335 0.38592 0.39175 0.39283 0.39524 0.40258 0.40361 0.40794 0.40863 0.41670 0.41842 0.41943 0.42457 0.43496 0.43714 0.44507 0.44725 0.45089 0.46630 0.47609 0.48052 0.48087 0.48295 0.48512 0.49235 0.49417 0.50527 0.51180 0.51460 0.51553 0.52225 0.52329 0.53265 0.53440 0.53762 0.53801 0.54241 0.54418 0.55307 0.55429 0.56211 0.56787 0.57553 0.57735 0.58039 0.58646 0.60332 0.60535 0.61035 0.61302 0.62038 0.62793 0.63811 0.63960 0.64303 0.64544 0.64787 0.66844 0.66914 0.67018 0.67978 0.69718 0.69762 0.72188 0.72485 0.74135 0.74411 0.75860 0.75965 0.76879 0.77399 0.78423 0.78933 0.79258 0.79823 0.80765 0.81826 0.82737 0.83688 0.86313 0.86366 0.86920 0.87309 0.87901 0.89275 0.91054 0.91272 0.92283 0.92475 0.93207 0.93603 0.93646 0.94667 0.94991 0.96759 0.97342 0.97594 0.99600 1.00576 1.00825 1.01724 1.02286 1.02720 1.02728 1.03484 1.05455 1.05740 1.06251 1.07764 1.08510 1.09479 1.10208 1.11949 1.13185 1.13729 1.14390 1.14483 1.17019 1.17105 1.18453 1.18663 1.20319 1.21325 1.21654 1.22294 1.22465 1.24057 1.24386 1.25042 1.27162 1.27505 1.29741 1.30850 1.31076 1.31301 1.41782 1.42086 1.45448 1.46642 1.48547 1.49077 1.49615 1.64142 1.64698 1.72474 1.73750 1.73813 22.21676 22.30016 22.42356 22.42591 22.49062 22.49266 22.51910 22.53610 22.56496 22.56555 22.57099 22.57276 22.59810 22.60072 22.63413 22.63882 22.66541 22.67129 22.70904 22.70962 22.71746 22.72203 22.73112 22.73376 22.74446 22.76554 22.80075 22.80125 22.81992 22.82816 31.43604 31.50003 31.50282 31.53205 41.47534 41.52915 41.52971 41.56860 41.56915</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1002 0.7273 1.6155</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7744</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.0053 -232.2890 -225.8923</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0096 0.0408 6.6289</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">43.3902 -24.8935 -18.4967 -0.0096 0.0408 6.6289</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.5668 42.6195 -3.9445 0.3715 102.6537 159.4606 0.1083 -14.1943 10.0663 0.2233</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-34603.1831 -3256.3430 -761.5487 1.2068 4.8561 -0.2615 28.8192 0.2618 3.9457 -8642.7936 -7994.7190 -677.1159 25.0903 -0.0429 0.0709</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.000214"
                                 y3="-0.387901"
                                 z3="0.070847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.007655"
                                 y3="2.480469"
                                 z3="0.210819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.00756"
                                 y3="2.481502"
                                 z3="0.210805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.583705"
                                 y3="-3.0004"
                                 z3="-0.101611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.58469"
                                 y3="-2.999162"
                                 z3="-0.103375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.39318"
                                 y3="2.222662"
                                 z3="0.208334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.393392"
                                 y3="2.223267"
                                 z3="0.20789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.709981"
                                 y3="1.775393"
                                 z3="0.188906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.710081"
                                 y3="1.775564"
                                 z3="0.18865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.929637"
                                 y3="0.313866"
                                 z3="0.095121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.93004"
                                 y3="0.314728"
                                 z3="0.094571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.092363"
                                 y3="-1.103554"
                                 z3="0.015093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.093004"
                                 y3="-1.102631"
                                 z3="0.014107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.59054"
                                 y3="0.877691"
                                 z3="0.132627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.590873"
                                 y3="0.878329"
                                 z3="0.132077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.458812"
                                 y3="-0.035053"
                                 z3="0.086631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.459258"
                                 y3="-0.034577"
                                 z3="0.085934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.46819"
                                 y3="0.577533"
                                 z3="0.092937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.468529"
                                 y3="0.578843"
                                 z3="0.092956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.637538"
                                 y3="-0.834119"
                                 z3="0.011916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.638131"
                                 y3="-0.832754"
                                 z3="0.011448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.109609"
                                 y3="1.196642"
                                 z3="0.137538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.109826"
                                 y3="1.197709"
                                 z3="0.137465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.453318"
                                 y3="-1.736121"
                                 z3="-0.029498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.454076"
                                 y3="-1.734954"
                                 z3="-0.030413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.972314"
                                 y3="-1.965115"
                                 z3="-0.026284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.973078"
                                 y3="-1.964342"
                                 z3="-0.027712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.674266"
                                 y3="-1.432141"
                                 z3="0.009134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.67495"
                                 y3="-1.431605"
                                 z3="0.007895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.114206"
                                 y3="0.490693"
                                 z3="0.118162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.114558"
                                 y3="0.490942"
                                 z3="0.117834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.608776"
                                 y3="1.41707"
                                 z3="0.13153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.608966"
                                 y3="1.41856"
                                 z3="0.132019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.940654"
                                 y3="-1.389058"
                                 z3="-0.029694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.941348"
                                 y3="-1.387453"
                                 z3="-0.030191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.90226"
                                 y3="0.858804"
                                 z3="0.089928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="9.902552"
                                 y3="0.860529"
                                 z3="0.090417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-10.06967"
                                 y3="-0.547594"
                                 z3="0.008965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="10.070214"
                                 y3="-0.545811"
                                 z3="0.008955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.14891"
                                 y3="-3.042061"
                                 z3="-0.086331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.149847"
                                 y3="-3.041234"
                                 z3="-0.088217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.80516"
                                 y3="-2.09604"
                                 z3="-0.023571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.805948"
                                 y3="-2.095627"
                                 z3="-0.025067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.452477"
                                 y3="2.498159"
                                 z3="0.193262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.45247"
                                 y3="2.4996"
                                 z3="0.194088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.037461"
                                 y3="-2.477502"
                                 z3="-0.09189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.038353"
                                 y3="-2.475857"
                                 z3="-0.092777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.426474"
                                 y3="2.585174"
                                 z3="0.229678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.242072"
                                 y3="2.810725"
                                 z3="0.237028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.426665"
                                 y3="2.585723"
                                 z3="0.229582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.242211"
                                 y3="2.811391"
                                 z3="0.236912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.780542"
                                 y3="1.512459"
                                 z3="0.119944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.780719"
                                 y3="1.514321"
                                 z3="0.120806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.076206"
                                 y3="-0.977824"
                                 z3="-0.023281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="11.076827"
                                 y3="-0.975858"
                                 z3="-0.023299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a51" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a45" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a46" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a52" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a53" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 30 H 16 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">496.34479999999957</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,36,37,34,35,32,33,26,27,28,29,20,21,18,19,12,13,16,17,10,11,14,15,24,25,22,23,30,31,6,7,8,9,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.2,34.2,35.1,36.1,37.1,38.1/rA:55OO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s10;s11;s6s10;s7s11;s14;s15;;;s18;s19;s2s10s18;s3s11s19;s4s12s20;s5s13s21;s12;s13;s16s26;s17s27;s1s8s16;s1s9s17;s18;s19;s20;s21;s32;s33;s34s36;s35s37;s26;s27;s28;s29;s32;s33;s34;s35;s6;s6;s7;s7;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4027737 0.0264363 0.0248083</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= 368 368 368 368 368 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 35511 NPrTT= 187222 LenC2= 22203 LenP2D= 67400.</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= 422 RedAO= T EigKep= 1.42D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 370 370 370 370 370 MxSgAt= 55 MxSgA2= 55.</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">-1745.18936894564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1744.52948236678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.659886578852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1744.17441293190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.355069434889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.84544209301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.328970838883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.84563595115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193858139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1734.30735248169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.538283469457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1725.91436668624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.392985795458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1744.49743737493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-18.583070688695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.26674265927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.230694715660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1744.58197149463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-13.315228835359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.55504651097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.973075016336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.69656219128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141515680316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.70014983772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003587646436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.71823177582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018081938100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72049546771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002263691893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72094843350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452965794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72118215154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233718030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72138163434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199482808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72153816199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156527651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72159223109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054069094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72160972758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017496494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161306460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003337021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161343566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000371056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161355441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161356708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161356877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161356923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161356907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.72161356890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000174</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">-1745.72161357</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.740477615569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.154582969868e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.322438785582e+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=      557976 IEndB=      557976 NGot=   939524096 MDV=   939161267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161267 LenY=   938982742</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">3.94059247e-02 2.86124681e-01 6.35570090e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.003062899 -0.023788295 0.004721783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007107434 0.081225536 0.006263751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007207574 0.081274111 0.006234577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007124538 -0.069227867 -0.005011949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007119442 -0.069249082 -0.005016789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004206143 -0.032109454 0.001985621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004738495 -0.032157173 0.001912659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017082197 0.033304271 -0.007812796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023808867 0.029055556 -0.005878119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023484799 0.011063400 0.006150779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022663178 0.010377422 0.006050086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001315436 -0.007130410 -0.000878002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095634 -0.006825889 -0.000940764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010822577 0.076154379 0.001714995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016314999 0.075110126 0.000351673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024563839 -0.008404256 -0.008999636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009208420 -0.014891788 -0.006310638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003541063 0.004407335 -0.000426213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655208 0.004180312 -0.000345997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302983 -0.007972803 -0.000909082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001220729 -0.007831282 -0.000966552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004235587 -0.060738051 -0.004707545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004437307 -0.060549600 -0.004910946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304986 0.041177734 0.003067344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002374821 0.041167577 0.003326875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002296324 -0.012033363 -0.001212805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002871649 -0.010843128 -0.001210142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531662 -0.012902075 0.000800309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738348 -0.009009039 0.000776878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074177031 -0.022728119 0.008128000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058283134 -0.012354656 0.003813768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537152 0.010403269 0.002189311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005476617 0.010513693 0.002180314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008043362 -0.009082764 0.000902230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007948277 -0.009125975 0.000829396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005351229 0.010394709 0.002147860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005368599 0.010441559 0.002169126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007829317 -0.009847563 0.000729778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007939997 -0.009910243 0.000759471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005919182 -0.003647641 0.000666333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005807808 -0.003713093 0.000624979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005647562 0.001019805 -0.000769915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005519648 0.000860351 -0.000807912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006344164 0.004208594 -0.000989077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006339854 0.004212066 -0.000990684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004916122 -0.005555292 -0.001589549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004898492 -0.005554968 -0.001586063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010758892 -0.002210214 -0.008505076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014090467 -0.000536978 0.003159036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011024219 -0.002179047 -0.008501705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014084406 -0.000391686 0.003163612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004622949 0.003863434 0.001356307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004590585 0.003856820 0.001350325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420639 -0.002896651 0.000874426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005398160 -0.002873615 0.000876354</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081274111</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020140495</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">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">-1745.79209785726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79247542336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377566094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79244505073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030372627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79241365765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031393078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79245608695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042429296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79262587944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169792487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269752518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071645746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269593810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001587077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269760119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001663087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269766054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269766206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269766233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269766247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79269766238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000094</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">-1745.79269766</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.737584703589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.139270085417e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.247664408161e+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=      557976 IEndB=      557976 NGot=   939524096 MDV=   939161267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161267 LenY=   938982742</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">
                  <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="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string" dictRef="x:label" size="422">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="422">-18.875431 -18.770530 -18.770524 -18.768767 -18.768764 -14.065919 -14.065897 -14.022081 -14.022080 -10.032123 -10.032109 -10.006137 -10.006132 -10.005028 -10.005025 -9.994646 -9.994642 -9.960967 -9.960956 -9.948584 -9.948581 -9.945229 -9.945226 -9.944154 -9.944149 -9.942319 -9.942314 -9.940730 -9.940725 -9.934062 -9.934058 -9.933411 -9.933408 -9.929823 -9.929820 -9.928895 -9.928890 -9.926657 -9.926653 -1.088516 -0.962717 -0.962707 -0.960757 -0.960747 -0.934999 -0.878332 -0.873308 -0.817723 -0.812280 -0.811463 -0.798347 -0.794467 -0.753743 -0.743629 -0.716389 -0.708477 -0.707328 -0.707272 -0.696731 -0.695724 -0.648537 -0.641864 -0.629465 -0.619274 -0.603563 -0.596152 -0.594762 -0.571680 -0.563060 -0.556093 -0.535269 -0.534204 -0.523238 -0.522768 -0.519148 -0.505734 -0.487496 -0.483789 -0.472382 -0.464242 -0.462217 -0.461141 -0.456678 -0.444421 -0.440917 -0.433885 -0.432469 -0.425813 -0.425451 -0.414774 -0.411351 -0.408818 -0.400980 -0.400657 -0.400212 -0.398819 -0.385632 -0.383968 -0.380352 -0.379568 -0.379499 -0.370085 -0.367336 -0.363645 -0.363314 -0.360687 -0.349595 -0.347205 -0.336804 -0.335527 -0.334568 -0.333458 -0.329840 -0.321623 -0.321378 -0.307042 -0.301813 -0.301569 -0.300201 -0.269158 -0.265906 -0.255935 -0.254451 -0.250122 -0.250116 -0.243195 -0.229856 -0.229552 -0.219889 -0.219689 -0.212905 -0.204145 -0.153026 -0.146086 -0.105338 -0.096749 -0.092741 -0.080492 -0.053693 -0.053082 -0.040205 -0.033760 -0.002035 -0.001860 0.014817 0.016582 0.031749 0.042935 0.083591 0.084313 0.087983 0.089496 0.092543 0.095672 0.105880 0.110727 0.116339 0.116425 0.116872 0.117520 0.133185 0.134112 0.134360 0.134932 0.137352 0.143825 0.148175 0.153239 0.153420 0.161240 0.166015 0.175211 0.177311 0.178561 0.180372 0.183186 0.188667 0.189534 0.192584 0.194764 0.199495 0.200541 0.205454 0.212023 0.215710 0.216044 0.221607 0.232619 0.236739 0.240138 0.240307 0.245817 0.252263 0.252681 0.255133 0.259716 0.265500 0.267189 0.269971 0.270034 0.273073 0.275643 0.276750 0.277805 0.282189 0.284349 0.292627 0.292767 0.301422 0.301870 0.303276 0.303506 0.306367 0.315963 0.321950 0.328929 0.329188 0.330004 0.335116 0.337203 0.340715 0.343604 0.346518 0.346578 0.347527 0.354005 0.354480 0.355703 0.356911 0.357562 0.359524 0.361310 0.363504 0.366671 0.368941 0.370544 0.375466 0.378541 0.379838 0.384157 0.387918 0.393513 0.395262 0.399848 0.400065 0.400237 0.401158 0.409028 0.410642 0.419747 0.427976 0.440691 0.443854 0.447034 0.451316 0.458157 0.463498 0.466174 0.473682 0.474875 0.477085 0.479533 0.479586 0.483729 0.490760 0.496412 0.501908 0.506878 0.509460 0.511745 0.518778 0.522478 0.526080 0.529008 0.540725 0.541499 0.542622 0.544301 0.562167 0.575598 0.575843 0.587946 0.593821 0.596070 0.603368 0.604909 0.609691 0.610542 0.611136 0.617136 0.626281 0.628819 0.638297 0.646497 0.646743 0.658834 0.666883 0.670686 0.672802 0.703445 0.716634 0.724136 0.731549 0.740604 0.756337 0.762157 0.765346 0.767661 0.777280 0.790357 0.799907 0.815982 0.816773 0.830388 0.851545 0.856821 0.857708 0.865094 0.870094 0.888362 0.891521 0.900870 0.914098 0.917247 0.938817 0.941064 0.946904 0.947079 0.967512 0.969960 0.970341 0.976141 0.977030 0.994478 1.004321 1.011059 1.025768 1.026161 1.032021 1.044189 1.049511 1.059664 1.061522 1.076532 1.097940 1.106045 1.109834 1.128447 1.130161 1.140423 1.144554 1.168013 1.171623 1.177466 1.184741 1.190146 1.199498 1.209208 1.217121 1.225909 1.228949 1.232547 1.241782 1.244876 1.255342 1.268555 1.270506 1.295313 1.307029 1.311177 1.330035 1.431183 1.443698 1.456194 1.457058 1.480342 1.482148 1.597980 1.649630 1.659018 1.721962 1.727600 1.746692 22.210329 22.282427 22.421022 22.423215 22.478780 22.480917 22.512083 22.522189 22.556550 22.556915 22.566422 22.568021 22.592342 22.592834 22.629521 22.635575 22.657754 22.659871 22.689699 22.692811 22.695611 22.702899 22.709920 22.712387 22.734184 22.749670 22.770149 22.770555 22.775330 22.780859 31.446373 31.497969 31.501417 31.562150 41.485540 41.524939 41.525634 41.555897 41.556297</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="422">29.114747 29.117220 29.117221 29.117011 29.117011 22.047262 22.044721 22.044252 22.044355 15.951606 15.952958 15.954411 15.954458 15.953892 15.954003 15.954915 15.955192 15.952208 15.952769 15.952171 15.952262 15.951788 15.952062 15.953461 15.953934 15.951875 15.951925 15.951733 15.951754 15.955401 15.955440 15.955586 15.955592 15.953789 15.953804 15.953799 15.953821 15.953020 15.953120 2.280447 2.553126 2.553588 2.589807 2.589617 2.376009 1.830229 1.871262 1.930159 1.586049 1.618113 1.591372 1.615889 1.635437 1.680030 1.653857 1.747349 1.705441 1.701456 1.728853 1.738803 1.707083 1.801193 1.759239 1.673885 1.584703 1.693110 1.528993 1.734415 1.637738 1.654144 1.524649 1.540782 1.384782 1.633310 1.586008 1.383507 1.377520 1.451447 1.610852 1.416425 1.613823 1.647874 1.723621 1.578167 1.536331 1.473437 1.350734 1.460883 1.455123 1.899178 1.051566 1.091115 1.496043 1.262624 1.460516 1.605852 1.833917 2.044684 2.259646 2.089211 1.125743 1.303228 1.646223 1.487903 1.595963 1.335992 1.574480 1.599343 1.149632 1.591249 1.610904 1.910118 1.368238 1.623425 1.626747 1.456298 1.369615 2.060417 1.383769 2.238732 1.561614 1.533242 1.357198 1.288515 1.288785 1.392975 2.396057 2.398994 2.388067 2.393375 1.564175 1.609762 1.851979 1.867002 1.830311 1.666861 1.599811 1.714136 1.612411 1.610787 1.660262 1.765929 1.930334 1.938765 1.882937 1.875881 2.488716 2.771332 1.898756 1.900572 1.431323 1.450371 1.319322 1.334821 1.616319 1.651394 1.236297 1.767842 1.180154 1.497736 1.717871 1.439802 2.124494 2.155077 1.510327 1.609458 1.356549 1.669680 1.566753 2.085594 1.490657 1.843401 1.284167 1.736295 1.392059 1.910393 1.530280 1.899780 1.760144 1.640628 1.405337 1.802901 1.299108 1.376093 1.117565 1.200933 1.244491 1.241578 1.865914 2.245770 1.264873 1.314494 1.507531 1.789017 1.267716 1.467296 2.016872 1.468512 2.551492 1.312779 2.475162 1.331345 1.741901 1.317572 1.572377 1.299152 1.782985 2.139194 1.972277 2.154139 1.966077 1.336791 1.931152 1.364620 1.379862 2.274850 1.822891 2.084449 1.385497 2.407296 1.999362 2.062352 1.477744 1.756994 1.466037 1.512047 2.291506 1.866529 1.573481 1.541541 1.887617 1.503009 1.883335 1.794480 2.154443 2.207479 1.448653 1.841756 1.704394 1.974820 2.116867 2.015111 1.472455 2.342210 1.518905 2.125702 1.479504 2.154691 2.149521 2.419473 2.223747 1.577897 1.563855 2.359496 1.577807 2.449029 2.843106 2.501629 1.556880 2.512066 2.594197 1.621886 2.976957 3.155794 2.501770 2.396015 2.394743 1.731176 2.275615 1.772745 2.021254 2.394785 1.835039 2.039110 1.607599 2.005756 2.628902 2.251084 1.611001 1.668714 2.191179 2.162324 2.714591 2.530112 1.730711 2.698415 3.007675 1.688423 2.847502 3.112285 2.010579 2.827369 2.626519 2.949665 2.935206 2.452950 3.012759 2.791313 2.416140 2.541185 2.740412 2.562533 2.668244 2.468436 2.642002 2.114029 2.642415 2.325806 2.278107 2.215363 2.403895 2.509919 2.507732 2.368209 2.541170 2.541364 2.592149 2.346716 2.340519 2.613880 2.613979 2.639074 2.628506 2.677463 2.839734 2.841207 2.802362 2.870623 2.746460 2.841765 2.842024 2.925061 2.820858 2.968870 2.827831 2.793750 2.724673 2.879313 2.985203 2.469097 2.931776 2.786684 2.863502 2.963905 2.989416 2.978586 2.950706 2.829801 2.929511 2.957208 2.761299 3.013993 2.993649 2.963693 2.927006 3.086666 3.124109 2.952953 2.978099 2.762314 2.981436 2.965785 3.171537 2.748660 3.167915 3.146702 3.168300 3.109741 2.819010 2.850261 3.835434 3.211491 3.095563 3.145886 3.195430 3.136193 3.240465 4.202388 5.133524 5.057765 5.241211 5.205456 5.472930 57.417583 57.413498 57.408349 57.409140 57.416586 57.414482 57.407969 57.406770 57.403392 57.403057 57.409165 57.409852 57.414669 57.414347 57.406682 57.407802 57.405756 57.404573 57.397246 57.391021 57.394438 57.399955 57.394388 57.392999 57.397934 57.398963 57.384684 57.383011 57.379545 57.381497 80.090137 80.071665 80.070771 80.046400 105.842660 105.845339 105.845223 105.840660 105.840587</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.737584703589D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14836.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T22:09:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="422">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  C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="422">1.13236 0.85916 0.96226 0.88371 1.02986 1.21203 1.21554 0.13849 0.34461 0.41515 1.13239 0.85928 0.96439 0.85877 1.33508 1.08321 1.00059 0.43742 0.19166 0.36618 1.13239 0.85928 0.96441 0.85873 1.33503 1.08323 1.00061 0.43733 0.19154 0.36616 1.13245 0.85921 0.97328 0.84869 1.33712 1.08694 0.97323 0.41528 0.19586 0.34011 1.13245 0.85921 0.97332 0.84876 1.33708 1.08704 0.97306 0.41525 0.19580 0.34003 1.15908 0.83128 0.81840 0.78148 1.04120 0.94878 1.15113 0.25295 0.19461 0.50646 1.15908 0.83128 0.81854 0.78183 1.04125 0.94946 1.15007 0.25365 0.19432 0.50581 1.15993 0.83001 0.90291 0.80858 0.90225 1.06034 0.91875 0.06811 0.20354 0.27427 1.15993 0.83001 0.90247 0.81072 0.90106 1.05870 0.91771 0.06914 0.20883 0.27667 1.17416 0.81367 0.74255 0.46471 0.90773 0.93014 0.83797 -0.01984 -0.16313 0.23394 1.17416 0.81367 0.74251 0.46450 0.90749 0.93018 0.83858 -0.01898 -0.16300 0.23362 1.17430 0.81363 0.75608 0.46148 0.92333 0.93364 0.77599 -0.04891 -0.30485 0.19729 1.17430 0.81363 0.75623 0.46231 0.92343 0.93377 0.77506 -0.05127 -0.30469 0.19708 1.17436 0.81370 0.76309 0.37287 0.95249 0.85002 0.78142 -0.04145 0.00860 0.15276 1.17437 0.81370 0.76310 0.37858 0.95103 0.84867 0.77973 -0.04098 0.00864 0.15304 1.17415 0.81377 0.74829 0.42917 0.89383 0.94128 0.84901 -0.10912 -0.14553 0.20757 1.17414 0.81378 0.74783 0.43012 0.89597 0.93973 0.84936 -0.11238 -0.14577 0.20761 1.17429 0.81364 0.75447 0.45892 0.91779 0.93449 0.78744 -0.05577 -0.26492 0.20839 1.17429 0.81364 0.75444 0.45922 0.91762 0.93446 0.78758 -0.05559 -0.26487 0.20833 1.17428 0.81365 0.75408 0.45914 0.92198 0.92985 0.78964 -0.02279 -0.27873 0.20719 1.17428 0.81365 0.75406 0.45926 0.92197 0.92979 0.78971 -0.02265 -0.27852 0.20693 1.17445 0.81355 0.78580 0.33429 0.94215 0.87367 0.72202 0.21825 0.09812 0.17235 1.17444 0.81355 0.78580 0.33416 0.94205 0.87373 0.72215 0.21836 0.09791 0.17237 1.17446 0.81353 0.78718 0.35259 0.94122 0.87986 0.71362 0.30626 0.09330 0.18245 1.17446 0.81353 0.78718 0.35239 0.94115 0.87994 0.71374 0.30614 0.09306 0.18249 1.17430 0.81395 0.74823 0.56317 0.90873 0.96733 0.76837 0.09115 0.21152 0.21283 1.17429 0.81395 0.74825 0.56300 0.90857 0.96737 0.76888 0.09164 0.21007 0.21289 1.17435 0.81389 0.75209 0.57913 0.95055 0.92735 0.75112 0.15156 0.03805 0.22833 1.17436 0.81389 0.75227 0.58050 0.95005 0.92503 0.74979 0.15335 0.03952 0.22909 1.17432 0.81361 0.78950 0.29817 0.88653 0.84540 0.85325 -0.07025 0.14500 0.17683 1.17432 0.81361 0.78930 0.30063 0.88645 0.84232 0.85420 -0.07632 0.14765 0.17916 1.17435 0.81393 0.75527 0.54883 0.91480 0.97062 0.74430 0.04057 0.21719 0.20403 1.17435 0.81393 0.75529 0.54877 0.91476 0.97063 0.74437 0.04062 0.21707 0.20389 1.17435 0.81393 0.75580 0.54832 0.91441 0.97168 0.74223 0.04999 0.20661 0.20147 1.17435 0.81393 0.75582 0.54829 0.91436 0.97172 0.74225 0.05007 0.20654 0.20135 1.17439 0.81406 0.75787 0.52589 0.93776 0.93320 0.75034 0.10295 0.00485 0.22975 1.17439 0.81406 0.75789 0.52589 0.93771 0.93326 0.75034 0.10271 0.00506 0.22961 1.17439 0.81407 0.75739 0.52723 0.94316 0.92787 0.75155 0.13875 -0.02689 0.22456 1.17439 0.81407 0.75740 0.52718 0.94317 0.92790 0.75156 0.13889 -0.02706 0.22440 0.51317 0.19433 0.51309 0.19429 0.51678 0.22510 0.51682 0.22632 0.51416 0.19363 0.51415 0.19359 0.51418 0.19397 0.51417 0.19394 0.48783 0.15644 0.47783 0.14500 0.48776 0.15603 0.47781 0.14477 0.51939 0.23535 0.51935 0.23527 0.51938 0.23520 0.51935 0.23514</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                            size="3">3.49254822e-04 3.40372034e-01 6.77384378e-03</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H16N4O5)]</scalar>
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                         units="nonsi:debye">0.0003493 0.340372 0.0067738</array>
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                        id="a1"
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                        y3="-0.38790114"
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               <formula convention="iupac:inchi"
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104246</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
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            </parameterList>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               </parameter>
               <parameter dictRef="cc:basis">
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                        x3="-4.14891"
                        y3="-3.04206"
                        z3="-0.08633"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.14985"
                        y3="-3.04123"
                        z3="-0.08822"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.80516"
                        y3="-2.09604"
                        z3="-0.02357"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.80595"
                        y3="-2.09563"
                        z3="-0.02507"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.45248"
                        y3="2.49816"
                        z3="0.19326"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.45247"
                        y3="2.4996"
                        z3="0.19409"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-9.03746"
                        y3="-2.4775"
                        z3="-0.09189"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.03835"
                        y3="-2.47586"
                        z3="-0.09278"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.42647"
                        y3="2.58517"
                        z3="0.22968"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.24207"
                        y3="2.81073"
                        z3="0.23703"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.42667"
                        y3="2.58572"
                        z3="0.22958"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.24221"
                        y3="2.81139"
                        z3="0.23691"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-10.78054"
                        y3="1.51246"
                        z3="0.11994"/>
                  <atom elementType="H"
                        id="a53"
                        x3="10.78072"
                        y3="1.51432"
                        z3="0.12081"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-11.07621"
                        y3="-0.97782"
                        z3="-0.02328"/>
                  <atom elementType="H"
                        id="a55"
                        x3="11.07683"
                        y3="-0.97586"
                        z3="-0.0233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a51" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
               </bondArray>
               <formula concise="C 30 H 16 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">496.34479999999957</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/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,36,37,34,35,32,33,26,27,28,29,20,21,18,19,12,13,16,17,10,11,14,15,24,25,22,23,30,31,6,7,8,9,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.2,34.2,35.1,36.1,37.1,38.1/rA:55OO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s10;s11;s6s10;s7s11;s14;s15;;;s18;s19;s2s10s18;s3s11s19;s4s12s20;s5s13s21;s12;s13;s16s26;s17s27;s1s8s16;s1s9s17;s18;s19;s20;s21;s32;s33;s34s36;s35s37;s26;s27;s28;s29;s32;s33;s34;s35;s6;s6;s7;s7;s36;s37;s38;s39;/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-18130.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=000104246-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104246</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000235 0.000065 0.069287 0.020186</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.183404e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3661.6590603280</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">132</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C30H16N4O5</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="-0.000043"
                                 y3="0.412229"
                                 z3="-0.022225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.00766"
                                 y3="-2.45998"
                                 z3="0.001796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.007555"
                                 y3="-2.45996"
                                 z3="0.00149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.584191"
                                 y3="3.029736"
                                 z3="0.001176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.584204"
                                 y3="3.029752"
                                 z3="0.002593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.393208"
                                 y3="-2.202223"
                                 z3="-0.010507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.393364"
                                 y3="-2.202208"
                                 z3="-0.010244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.710049"
                                 y3="-1.754339"
                                 z3="-0.016702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.710013"
                                 y3="-1.754371"
                                 z3="-0.016482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.929832"
                                 y3="-0.290211"
                                 z3="-0.006284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.929845"
                                 y3="-0.290178"
                                 z3="-0.005997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.092683"
                                 y3="1.129452"
                                 z3="-0.007213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.092684"
                                 y3="1.129477"
                                 z3="-0.006497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.590686"
                                 y3="-0.85514"
                                 z3="-0.011618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.590727"
                                 y3="-0.855118"
                                 z3="-0.011259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.459038"
                                 y3="0.05884"
                                 z3="-0.017784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.459032"
                                 y3="0.058835"
                                 z3="-0.017216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.468362"
                                 y3="-0.553546"
                                 z3="0.011013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.468357"
                                 y3="-0.553549"
                                 z3="0.010597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.637834"
                                 y3="0.860414"
                                 z3="0.011405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.637835"
                                 y3="0.860414"
                                 z3="0.011468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.109727"
                                 y3="-1.174073"
                                 z3="0.001748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.109708"
                                 y3="-1.174065"
                                 z3="0.001496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.453693"
                                 y3="1.763413"
                                 z3="0.001275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.453701"
                                 y3="1.763429"
                                 z3="0.001848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.972709"
                                 y3="1.992068"
                                 z3="-0.015071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.972683"
                                 y3="1.992073"
                                 z3="-0.013852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.674615"
                                 y3="1.458055"
                                 z3="-0.020078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.674601"
                                 y3="1.458059"
                                 z3="-0.018979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.114386"
                                 y3="-0.467731"
                                 z3="-0.019324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.114378"
                                 y3="-0.467766"
                                 z3="-0.019052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.608874"
                                 y3="-1.394018"
                                 z3="0.020395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.608868"
                                 y3="-1.394028"
                                 z3="0.019449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.940998"
                                 y3="1.416709"
                                 z3="0.021341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.941004"
                                 y3="1.416698"
                                 z3="0.021365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.902407"
                                 y3="-0.834401"
                                 z3="0.030134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="9.902405"
                                 y3="-0.834419"
                                 z3="0.029119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-10.06994"
                                 y3="0.574311"
                                 z3="0.030767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="10.069944"
                                 y3="0.574293"
                                 z3="0.030244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.1494"
                                 y3="3.070671"
                                 z3="-0.016532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.149357"
                                 y3="3.070678"
                                 z3="-0.014863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.805567"
                                 y3="2.122815"
                                 z3="-0.025314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.805541"
                                 y3="2.122804"
                                 z3="-0.023911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.45248"
                                 y3="-2.476854"
                                 z3="0.020411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.452467"
                                 y3="-2.476862"
                                 z3="0.019135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.0379"
                                 y3="2.50692"
                                 z3="0.021368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.037914"
                                 y3="2.506909"
                                 z3="0.021777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.426471"
                                 y3="-2.565277"
                                 z3="-0.011174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.242049"
                                 y3="-2.791039"
                                 z3="-0.005592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.426668"
                                 y3="-2.565396"
                                 z3="-0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.242234"
                                 y3="-2.790956"
                                 z3="-0.005706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.780631"
                                 y3="-1.488781"
                                 z3="0.037471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="10.78063"
                                 y3="-1.488803"
                                 z3="0.036036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.076513"
                                 y3="1.005591"
                                 z3="0.038458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="11.07652"
                                 y3="1.005567"
                                 z3="0.037889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a51" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a45" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a46" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a52" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a53" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 30 H 16 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">496.34479999999957</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,36,37,34,35,32,33,26,27,28,29,20,21,18,19,12,13,16,17,10,11,14,15,24,25,22,23,30,31,6,7,8,9,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.2,34.2,35.1,36.1,37.1,38.1/rA:55OO1O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s10;s11;s6s10;s7s11;s14;s15;;;s18;s19;s2s10s18;s3s11s19;s4s12s20;s5s13s21;s12;s13;s16s26;s17s27;s1s8s16;s1s9s17;s18;s19;s20;s21;s32;s33;s34s36;s35s37;s26;s27;s28;s29;s32;s33;s34;s35;s6;s6;s7;s7;s36;s37;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4027737 0.0264363 0.0248083</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= 35511 NPrTT= 187222 LenC2= 22203 LenP2D= 67400.</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= 422 RedAO= T EigKep= 1.42D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</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= 368 370 370 370 370 MxSgAt= 55 MxSgA2= 55.</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">-1745.26555096250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.70169374718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.563857215318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1744.89278685930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.191093112119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.65212447402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.240662385281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.70577001326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.053645539236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.69826465744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007505355813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.76157289444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063308236993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79108687868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029513984246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79181765749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000730778814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79221563917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397981672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79232900012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113360951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79233424443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005244310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79233230024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001944191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79258860335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256303111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79267517232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086568969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79263312989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042042425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79267629076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043160866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79267909978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002809023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79267910290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79267910459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79267910471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.79267910476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1745.79267910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.737584849208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.139270117681e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.247664588172e+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=      558664 IEndB=      558664 NGot=   939524096 MDV=   939160579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939160579 LenY=   938982054</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 939523120 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= 500000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 3.83D-14 1.00D-09 XBig12= 5.56D+03 6.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 3.83D-14 1.00D-09 XBig12= 6.84D+02 4.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 3.83D-14 1.00D-09 XBig12= 3.19D+00 1.65D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 3.83D-14 1.00D-09 XBig12= 3.30D-03 4.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">155 vectors produced by pass 4 Test12= 3.83D-14 1.00D-09 XBig12= 7.89D-07 6.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 5 Test12= 3.83D-14 1.00D-09 XBig12= 7.23D-11 5.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.83D-14 1.00D-09 XBig12= 1.25D-14 1.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 858 with 168 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 545.81 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">1102.396 0.004 400.377 -0.020 -0.225 134.659</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1847.394 0.0261218 .141 -0.040 -0.705 211.648</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">PT13936.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T23:07:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-18.87543 -18.77053 -18.77052 -18.76877 -18.76876 -14.06592 -14.06590 -14.02208 -14.02208 -10.03213 -10.03211 -10.00613 -10.00613 -10.00503 -10.00502 -9.99465 -9.99464 -9.96097 -9.96096 -9.94858 -9.94858 -9.94523 -9.94522 -9.94415 -9.94415 -9.94232 -9.94231 -9.94073 -9.94072 -9.93406 -9.93406 -9.93341 -9.93341 -9.92982 -9.92982 -9.92889 -9.92889 -9.92666 -9.92665 -1.08852 -0.96272 -0.96271 -0.96076 -0.96075 -0.93500 -0.87833 -0.87331 -0.81772 -0.81228 -0.81146 -0.79835 -0.79447 -0.75374 -0.74363 -0.71639 -0.70848 -0.70733 -0.70727 -0.69673 -0.69572 -0.64854 -0.64186 -0.62947 -0.61927 -0.60356 -0.59615 -0.59476 -0.57168 -0.56306 -0.55609 -0.53527 -0.53420 -0.52324 -0.52277 -0.51915 -0.50573 -0.48750 -0.48379 -0.47238 -0.46424 -0.46222 -0.46114 -0.45668 -0.44442 -0.44092 -0.43388 -0.43247 -0.42581 -0.42545 -0.41477 -0.41135 -0.40882 -0.40098 -0.40066 -0.40021 -0.39882 -0.38563 -0.38397 -0.38035 -0.37957 -0.37950 -0.37008 -0.36734 -0.36364 -0.36331 -0.36069 -0.34959 -0.34720 -0.33680 -0.33553 -0.33457 -0.33346 -0.32984 -0.32162 -0.32138 -0.30704 -0.30181 -0.30157 -0.30020 -0.26916 -0.26590 -0.25593 -0.25445 -0.25012 -0.25012 -0.24320 -0.22985 -0.22955 -0.21989 -0.21969 -0.21291 -0.20415</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="290">-0.15303 -0.14609 -0.10534 -0.09675 -0.09274 -0.08049 -0.05369 -0.05308 -0.04021 -0.03376 -0.00204 -0.00186 0.01482 0.01658 0.03175 0.04294 0.08359 0.08431 0.08799 0.08950 0.09255 0.09568 0.10588 0.11073 0.11634 0.11643 0.11687 0.11752 0.13319 0.13411 0.13436 0.13493 0.13735 0.14382 0.14818 0.15324 0.15342 0.16124 0.16603 0.17522 0.17732 0.17856 0.18037 0.18319 0.18866 0.18953 0.19259 0.19477 0.19949 0.20054 0.20545 0.21203 0.21572 0.21606 0.22160 0.23263 0.23674 0.24015 0.24032 0.24581 0.25226 0.25268 0.25514 0.25972 0.26550 0.26719 0.26997 0.27004 0.27307 0.27564 0.27676 0.27780 0.28218 0.28436 0.29262 0.29277 0.30142 0.30187 0.30328 0.30351 0.30637 0.31596 0.32195 0.32893 0.32918 0.33001 0.33512 0.33720 0.34072 0.34361 0.34651 0.34660 0.34753 0.35400 0.35448 0.35571 0.35691 0.35758 0.35953 0.36132 0.36351 0.36668 0.36895 0.37055 0.37546 0.37855 0.37984 0.38418 0.38793 0.39352 0.39527 0.39985 0.40006 0.40025 0.40116 0.40904 0.41066 0.41975 0.42798 0.44070 0.44386 0.44704 0.45130 0.45816 0.46350 0.46617 0.47367 0.47488 0.47709 0.47953 0.47959 0.48373 0.49076 0.49641 0.50192 0.50687 0.50947 0.51174 0.51878 0.52248 0.52610 0.52902 0.54071 0.54149 0.54263 0.54431 0.56218 0.57561 0.57585 0.58795 0.59382 0.59607 0.60336 0.60491 0.60969 0.61053 0.61113 0.61714 0.62628 0.62882 0.63830 0.64650 0.64675 0.65883 0.66689 0.67069 0.67281 0.70344 0.71663 0.72413 0.73154 0.74060 0.75633 0.76214 0.76534 0.76767 0.77729 0.79035 0.79990 0.81597 0.81676 0.83039 0.85153 0.85682 0.85770 0.86509 0.87007 0.88837 0.89153 0.90087 0.91410 0.91724 0.93882 0.94106 0.94689 0.94707 0.96751 0.96996 0.97033 0.97613 0.97704 0.99449 1.00434 1.01106 1.02576 1.02615 1.03202 1.04417 1.04950 1.05965 1.06152 1.07653 1.09793 1.10602 1.10982 1.12843 1.13015 1.14042 1.14455 1.16800 1.17162 1.17746 1.18473 1.19013 1.19948 1.20920 1.21712 1.22590 1.22894 1.23255 1.24179 1.24487 1.25535 1.26855 1.27050 1.29531 1.30702 1.31117 1.33003 1.43118 1.44369 1.45620 1.45707 1.48035 1.48215 1.59798 1.64963 1.65902 1.72197 1.72760 1.74668 22.21033 22.28243 22.42102 22.42322 22.47878 22.48092 22.51208 22.52219 22.55655 22.55692 22.56642 22.56802 22.59234 22.59284 22.62952 22.63558 22.65775 22.65987 22.68970 22.69281 22.69561 22.70290 22.70992 22.71239 22.73418 22.74967 22.77015 22.77056 22.77533 22.78086 31.44637 31.49797 31.50142 31.56215 41.48554 41.52494 41.52563 41.55590 41.55630</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 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="55">-0.262517 -0.278843 -0.278864 -0.187898 -0.187896 -0.666992 -0.666989 -0.210003 -0.209919 0.087008 0.086913 0.322468 0.322481 0.174374 0.174387 0.185734 0.185790 0.275183 0.275217 0.271506 0.271498 -0.123861 -0.123820 -0.259520 -0.259514 -0.446681 -0.446676 -0.373971 -0.373978 0.158474 0.158399 -0.377968 -0.377975 -0.374250 -0.374247 -0.226824 -0.226825 -0.228336 -0.228335 0.296392 0.296388 0.263718 0.263719 0.293563 0.293562 0.291378 0.291379 0.400244 0.383836 0.400215 0.383852 0.240942 0.240943 0.241568 0.241569</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.262517 -0.278843 -0.278864 -0.187898 -0.187896 0.117089 0.117077 -0.210003 -0.209919 0.087008 0.086913 0.322468 0.322481 0.174374 0.174387 0.185734 0.185790 0.275183 0.275217 0.271506 0.271498 -0.123861 -0.123820 -0.259520 -0.259514 -0.150290 -0.150288 -0.110253 -0.110259 0.158474 0.158399 -0.084405 -0.084413 -0.082872 -0.082868 0.014118 0.014118 0.013231 0.013234</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">3.86662181e-04 -3.40158092e-01 1.25736619e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.10239644e+03 4.10782076e-03 4.00376558e+02 -2.00730964e-02 -2.25465663e-01 1.34659449e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.1913 -0.0018 -0.0009 0.0009 1.5086 2.9099 13.1686 21.0701 30.8808</array>
                     </module>
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