<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000057683</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-May-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="8.4817"
                        y3="2.4887"
                        z3="-0.2175"/>
                  <atom elementType="O" id="a2" x3="9.7948" y3="0.0484" z3="0.0006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-10.5200"
                        y3="0.7199"
                        z3="-0.2967"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.3850"
                        y3="1.6932"
                        z3="0.7708"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.6222"
                        y3="-2.8644"
                        z3="0.1582"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.2720"
                        y3="-0.4809"
                        z3="-0.1174"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.1196"
                        y3="-0.6071"
                        z3="0.0295"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.4542"
                        y3="-0.8355"
                        z3="0.0553"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9099"
                        y3="-0.7783"
                        z3="-0.0680"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1864"
                        y3="-1.3740"
                        z3="0.0330"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.3919"
                        y3="0.7024"
                        z3="0.1363"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0092"
                        y3="0.1594"
                        z3="0.4370"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4489"
                        y3="-2.0140"
                        z3="-0.5224"/>
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                        x3="-0.6475"
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                        z3="0.4875"/>
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                        x3="-1.0872"
                        y3="-2.3117"
                        z3="-0.4719"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.9134"
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                        z3="0.2899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6454"
                        y3="0.1908"
                        z3="-0.0263"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.7746"
                        y3="1.3285"
                        z3="-0.1183"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.1019"
                        y3="-0.4976"
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                        z3="-0.0436"/>
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                        id="a21"
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                        y3="0.1040"
                        z3="-0.0086"/>
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                        x3="6.3805"
                        y3="1.3718"
                        z3="-0.1272"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.3044"
                        y3="-1.0337"
                        z3="0.0834"/>
                  <atom elementType="C"
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                        y3="-1.6847"
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                        x3="-9.1665"
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                        z3="-0.1533"/>
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                        x3="7.6986"
                        y3="-1.0772"
                        z3="0.0921"/>
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                        id="a27"
                        x3="-8.4892"
                        y3="-0.4917"
                        z3="0.0265"/>
                  <atom elementType="C"
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                        x3="-8.4565"
                        y3="1.9146"
                        z3="-0.1884"/>
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                        id="a29"
                        x3="4.1726"
                        y3="0.2362"
                        z3="-0.0357"/>
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                        id="a30"
                        x3="7.7321"
                        y3="3.6972"
                        z3="-0.3261"/>
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                        id="a31"
                        x3="10.3899"
                        y3="-1.2426"
                        z3="0.1159"/>
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                        x3="-11.1829"
                        y3="-0.5427"
                        z3="-0.2509"/>
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                        x3="-2.2886"
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                        x3="-4.8376"
                        y3="-1.2134"
                        z3="-0.5371"/>
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                        id="a36"
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                        z3="0.9142"/>
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                        id="a37"
                        x3="-0.7477"
                        y3="-3.2783"
                        z3="-0.8351"/>
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                        id="a38"
                        x3="-6.6206"
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                        z3="0.3460"/>
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                        x3="-6.5339"
                        y3="2.8537"
                        z3="-0.0792"/>
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                        id="a40"
                        x3="5.8156"
                        y3="2.2944"
                        z3="-0.2100"/>
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                        y3="-1.9688"
                        z3="0.1633"/>
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                        id="a42"
                        x3="8.1423"
                        y3="-2.0629"
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                        id="a43"
                        x3="-8.9795"
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                        z3="0.0714"/>
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                        id="a44"
                        x3="-8.9786"
                        y3="2.8570"
                        z3="-0.3298"/>
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                        x3="3.7137"
                        y3="1.2387"
                        z3="-0.1249"/>
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                        x3="1.8164"
                        y3="0.3550"
                        z3="-0.0809"/>
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                        id="a47"
                        x3="7.1355"
                        y3="3.7214"
                        z3="-1.2444"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.1289"
                        y3="3.8804"
                        z3="0.5696"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.4535"
                        y3="4.5181"
                        z3="-0.3954"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.1403"
                        y3="-1.7184"
                        z3="1.0704"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.1465"
                        y3="-1.8774"
                        z3="-0.7429"/>
                  <atom elementType="H"
                        id="a52"
                        x3="11.4754"
                        y3="-1.0988"
                        z3="0.1070"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-12.2528"
                        y3="-0.3508"
                        z3="-0.3824"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-11.0625"
                        y3="-1.0252"
                        z3="0.7250"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-10.8708"
                        y3="-1.1914"
                        z3="-1.0763"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <formula concise="C 24 H 23 N 3 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.2738999999997</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/C24H23N3O5/c1-30-20-11-7-17(8-12-20)23(28)26-19-9-5-18(6-10-19)24(29)27-25-15-16-4-13-21(31-2)22(14-16)32-3/h4-15,26-27H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,30,23,14,15,19,20,12,13,27,28,26,22,29,17,11,10,9,25,21,18,16,24,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:55OOOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;;;s9;s9;s10s12;s10s13;s4s6s11;;s1;s11;s11;s2s18;s17s18;s17;s5s7s10;s3;s21s23;s19s25;s20s25;s8s17;s1;s2;s3;s12;s13;s6;s14;s15;s19;s20;s22;s23;s26;s27;s28;s29;s7;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-25808.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=000057683.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">000057683</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 19 19 20 20 21 22 23 23 25 25 26 27 28 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">18 30 21 31 25 32 16 24 9 16 35 8 24 46 29 12 13 14 15 24 16 19 20 14 33 15 34 36 37 22 23 29 21 22 27 38 28 39 26 40 26 41 27 28 42 43 44 45 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3623 1.4262 1.3623 1.4262 1.3611 1.4268 1.2264 1.2443 1.3951 1.4012 1.0162 1.3542 1.3964 1.0148 1.2934 1.3948 1.395 1.395 1.3949 1.4542 1.4865 1.3947 1.395 1.3948 1.0808 1.3948 1.0871 1.0863 1.087 1.3947 1.3949 1.4735 1.3949 1.3948 1.3948 1.0859 1.3948 1.0869 1.3949 1.085 1.3949 1.0867 1.3949 1.3949 1.0845 1.0848 1.0866 1.1061 1.0954 1.0953 1.095 1.0953 1.0953 1.095 1.0949 1.0953 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">18 21 25 9 9 16 8 8 24 7 6 6 12 14 14 15 16 16 19 9 9 14 9 9 15 10 10 12 10 10 13 4 4 6 22 22 23 1 1 21 11 11 27 11 11 28 2 2 18 17 17 18 17 17 26 5 5 7 3 3 27 21 21 23 19 19 25 20 20 25 8 8 17 1 1 1 47 47 48 2 2 2 50 50 51 3 3 3 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 3 6 6 6 7 7 7 8 9 9 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 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">30 31 32 16 35 35 24 46 46 29 12 13 13 15 24 24 19 20 20 14 33 33 15 34 34 12 36 36 13 37 37 6 11 11 23 29 29 21 22 22 27 38 38 28 39 39 18 26 26 18 40 40 26 41 41 7 10 10 27 28 28 23 42 42 25 43 43 25 44 44 17 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">117.0243 117.0256 117.0692 128.0074 113.8537 118.095 119.6434 117.1567 123.1165 113.9717 119.9992 119.9979 120.0029 119.9951 120.0196 119.9853 120.017 119.988 119.995 119.9994 124.3969 115.6023 119.9941 120.8005 119.2054 120.0017 122.2539 117.7206 120.0069 121.1348 118.8578 126.8462 117.7606 115.3823 120.0005 120.0158 119.9837 120.5351 119.4642 120.0007 120.0035 122.4885 117.4685 120.0097 121.1257 118.8638 120.5606 119.4386 120.0008 120.0024 116.8167 123.1808 120.0044 121.5305 118.4651 122.3854 120.6496 116.9587 119.9949 120.0016 120.0034 119.9912 124.0476 115.9612 119.9977 116.1979 123.8025 119.9906 119.6824 120.327 121.9498 121.7485 116.3017 111.6429 111.6477 107.0845 112.4534 106.8103 106.8084 111.6273 111.6228 107.1036 112.3867 106.8593 106.8591 107.1606 111.5527 111.5649 106.9557 106.9632 112.2866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">30 30 18 18 18 31 31 21 21 21 32 32 25 25 25 16 16 35 35 9 9 35 35 24 46 8 8 46 46 7 7 6 6 13 13 6 6 12 12 15 15 24 24 14 14 24 24 14 14 15 15 19 19 20 20 16 16 20 20 16 16 19 19 9 9 33 33 9 9 34 34 23 23 29 29 22 22 29 29 22 22 23 23 1 1 22 22 1 1 21 21 11 11 38 38 11 11 39 39 2 2 18 18 17 17 41 41 3 3 28 28 3 3 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 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 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">18 18 30 30 30 21 21 31 31 31 25 25 32 32 32 9 9 9 9 16 16 16 16 8 8 24 24 24 24 29 29 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 19 19 19 19 20 20 20 20 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 29 29 29 29 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">21 22 47 48 49 18 26 50 51 52 27 28 53 54 55 12 13 12 13 4 11 4 11 29 29 5 10 5 10 17 45 14 33 14 33 15 34 15 34 12 36 12 36 13 37 13 37 5 7 5 7 4 6 4 6 27 38 27 38 28 39 28 39 10 36 10 36 10 37 10 37 18 40 18 40 26 41 26 41 8 45 8 45 2 26 2 26 17 40 17 40 25 43 25 43 25 44 25 44 23 42 23 42 21 42 21 42 19 43 19 43 20 44 20 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-179.9991 0.0075 -63.4253 63.4134 179.9943 -179.9981 -0.0346 -63.3416 63.376 -179.9841 0.1085 -179.9998 -179.9486 63.2992 -63.1808 0.0638 179.9985 177.5822 -2.4831 -0.0042 -178.766 -177.4314 3.8069 178.3399 1.5567 -0.0049 -179.0931 176.5775 -2.5107 -179.9576 0.0482 179.9427 0.4004 0.008 -179.5343 -179.9445 0.1015 -0.0098 -179.9638 -0.0037 178.1798 179.9766 -1.84 0.0018 179.7213 -179.9784 -0.2589 153.8894 -27.0056 -26.1303 152.9747 -151.879 27.0013 28.1549 -152.9648 -179.9694 2.3736 -0.0034 -177.6603 179.9698 0.3047 0.0037 -179.6614 -0.0013 -178.2659 179.58 1.3153 0.0049 -179.721 179.9596 0.2338 -0.0056 -179.9942 -179.9988 0.0126 -0.0047 -179.993 179.9885 0.0002 179.9806 -0.0249 -0.0126 179.9819 -0.0253 -179.9886 179.968 0.0047 179.9989 -0.0131 0.0056 179.9935 -0.0009 -179.5206 177.7717 -1.748 0.0001 -179.9049 179.6728 -0.2323 -179.9787 0.0247 -0.015 179.9884 0.015 -179.9882 -179.9964 0.0005 179.8964 -0.6222 0.0047 179.4861 -179.8961 0.0084 -0.0043 179.9001</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">273</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= 28441 NPrTT= 146811 LenC2= 16990 LenP2D= 51790.</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= 366 RedAO= T EigKep= 3.76D-04 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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 273</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00392 0.01104 0.01182 0.01337 0.01345 0.01345 0.01548 0.01686 0.01722 0.01752 0.01783 0.01797 0.01829 0.01832 0.01898 0.01912 0.02035 0.02135 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02160 0.02162 0.02163 0.02165 0.02170 0.02183 0.02190 0.02192 0.02205 0.03085 0.04563 0.04779 0.09862 0.10029 0.10050 0.10715 0.10724 0.10733 0.13617 0.15086 0.15268 0.15990 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16010 0.16037 0.16066 0.16156 0.21886 0.21973 0.22006 0.22103 0.22360 0.22511 0.22902 0.22996 0.23208 0.23419 0.23668 0.24137 0.24500 0.24604 0.24867 0.24996 0.24998 0.25000 0.25000 0.25000 0.25007 0.25043 0.25230 0.25758 0.26440 0.31669 0.33038 0.33217 0.34077 0.34202 0.34204 0.34206 0.34207 0.34216 0.34238 0.34243 0.34257 0.35158 0.35167 0.35182 0.35188 0.35220 0.35226 0.35266 0.35305 0.35400 0.35441 0.35578 0.35827 0.37713 0.39510 0.40472 0.41504 0.41539 0.42258 0.42330 0.42375 0.42766 0.43163 0.43562 0.45001 0.45039 0.45457 0.45589 0.46210 0.46276 0.46463 0.46468 0.46478 0.46483 0.46489 0.46489 0.46495 0.46501 0.47607 0.49179 0.52374 0.52469 0.53269 0.55500 0.58048 0.69483 0.85117 0.90744</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15251180D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073208 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="263">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 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="263">2.64502 2.76560 2.63794 2.77028 2.63927 2.77279 2.40095 2.38545 2.67864 2.65074 1.93157 2.61281 2.66158 1.94827 2.49203 2.68695 2.69175 2.68380 2.68266 2.84181 2.83708 2.68007 2.68925 2.66149 2.06138 2.64950 2.07465 2.07338 2.06844 2.69440 2.67841 2.76810 2.70972 2.66086 2.66662 2.07394 2.64727 2.06827 2.67588 2.07035 2.66055 2.06708 2.68059 2.68419 2.06714 2.06678 2.06705 2.10023 2.09387 2.09387 2.07814 2.09243 2.09240 2.07786 2.07746 2.09176 2.09185 2.04556 2.04720 2.05818 2.24569 2.00833 2.02821 2.10699 2.09907 2.07519 2.04397 2.15354 2.04841 2.08115 2.06411 2.17477 2.04388 2.16789 2.04752 2.06733 2.08454 2.08053 2.11810 2.10474 2.09053 2.08791 2.12377 2.10762 2.05096 2.10781 2.06121 2.11413 2.14406 2.12638 2.01262 2.07846 2.07978 2.12494 2.01700 2.18109 2.08509 2.11579 2.11194 2.05434 2.11252 2.06038 2.11026 2.02065 2.18002 2.08251 2.11214 2.07691 2.09413 2.09881 2.07277 2.11160 2.14830 2.13791 1.99674 2.17533 2.01270 2.09512 2.10935 2.09389 2.07995 2.08327 2.08553 2.11427 2.09203 2.12157 2.06958 2.11649 2.13056 2.03614 1.94514 1.94468 1.83195 1.91247 1.91390 1.91414 1.94288 1.94264 1.83012 1.91389 1.91627 1.91650 1.83317 1.94074 1.94072 1.91525 1.91560 1.91674 -3.13814 0.00292 -1.07514 1.06709 3.13759 -3.14093 0.00089 -1.07178 1.06922 3.14039 -0.00447 -3.13664 -3.13284 1.07985 -1.06192 0.04111 -3.11485 3.13370 -0.02227 0.07715 -3.08146 -3.01496 0.10961 3.09124 0.01705 -0.08557 3.07916 2.98952 -0.12893 3.13591 -0.00411 3.13688 -0.00108 0.00991 -3.12804 -3.13673 0.00270 -0.00889 3.13055 -0.02114 3.07530 -3.13043 -0.03398 0.02209 -3.11089 3.13381 0.00083 2.76819 -0.39639 -0.34144 2.77717 -2.77475 0.38367 0.33453 -2.79024 3.12869 0.03887 0.01975 -3.07007 -3.13631 -0.00019 -0.02511 3.11101 0.00526 -3.09259 -3.14005 0.04529 -0.00741 3.12531 3.13634 -0.01413 -0.00037 3.14138 3.14122 -0.00022 -0.00005 -3.14140 3.14155 0.00021 -3.13264 0.00746 0.00894 -3.13414 -0.00090 3.14048 3.14120 -0.00061 -3.14034 0.00110 0.00069 -3.14106 0.00003 -3.12585 3.09151 -0.03438 0.01058 -3.13339 -3.12539 0.01383 3.14156 0.00042 0.00020 -3.14095 0.00013 3.14128 3.14147 -0.00057 3.13639 -0.02118 -0.01504 3.11058 -3.14072 0.00317 0.00982 -3.12947</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">0.000081 0.000015 0.003635 0.000732</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">-1.435119e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 19 19 20 20 21 22 23 23 25 25 26 27 28 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">18 30 21 31 25 32 16 24 9 16 35 8 24 46 29 12 13 14 15 24 16 19 20 14 33 15 34 36 37 22 23 29 21 22 27 38 28 39 26 40 26 41 27 28 42 43 44 45 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3997 1.4636 1.3959 1.4661 1.3967 1.4674 1.2705 1.2623 1.4175 1.4027 1.0221 1.3826 1.4085 1.031 1.3187 1.4219 1.4244 1.4202 1.4196 1.5038 1.5013 1.4182 1.4231 1.4084 1.0908 1.4021 1.0979 1.0972 1.0946 1.4258 1.4174 1.4648 1.4339 1.408 1.4111 1.0975 1.4009 1.0945 1.416 1.0956 1.4079 1.0938 1.4185 1.4204 1.0939 1.0937 1.0938 1.1114 1.108 1.108 1.0997 1.1072 1.1072 1.0996 1.0994 1.1069 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">18 21 25 9 9 16 8 8 24 7 6 6 12 14 14 15 16 16 19 9 9 14 9 9 15 10 10 12 10 10 13 4 4 6 22 22 23 1 1 21 11 11 27 11 11 28 2 2 18 17 17 18 17 17 26 5 5 7 3 3 27 21 21 23 19 19 25 20 20 25 8 8 17 1 1 1 47 47 48 2 2 2 50 50 51 3 3 3 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 3 6 6 6 7 7 7 8 9 9 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 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">30 31 32 16 35 35 24 46 46 29 12 13 13 15 24 24 19 20 20 14 33 33 15 34 34 12 36 36 13 37 37 6 11 11 23 29 29 21 22 22 27 38 38 28 39 39 18 26 26 18 40 40 26 41 41 7 10 10 27 28 28 23 42 42 25 43 43 25 44 44 17 45 45 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">117.1844 117.2825 117.918 128.6729 115.065 116.2073 120.7214 120.2659 118.8996 117.1211 123.3895 117.3628 119.2426 118.2691 124.5943 117.1121 124.2126 117.3135 118.449 119.435 119.2118 121.3529 120.5938 119.7758 119.6302 121.6798 120.7527 117.5191 120.7656 118.1007 121.1318 122.8441 121.8275 115.321 119.0879 119.1645 121.7475 115.5682 124.9607 119.4711 121.2264 121.004 117.7055 121.0379 118.0463 120.915 115.778 124.9019 119.3201 121.0132 118.9928 119.994 120.2532 118.7668 120.98 123.0859 122.496 114.404 124.6393 115.3147 120.0438 120.8545 119.9799 119.1657 119.3605 119.4868 121.1464 119.8647 121.5623 118.5729 121.2687 122.0666 116.6646 111.4415 111.4143 104.957 109.5916 109.6607 109.674 111.3108 111.2977 104.8517 109.6735 109.7965 109.8097 105.0295 111.1897 111.1904 109.7355 109.7556 109.8352</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">30 30 18 18 18 31 31 21 21 21 32 32 25 25 25 16 16 35 35 9 9 35 35 24 46 8 8 46 46 7 7 6 6 13 13 6 6 12 12 15 15 24 24 14 14 24 24 14 14 15 15 19 19 20 20 16 16 20 20 16 16 19 19 9 9 33 33 9 9 34 34 23 23 29 29 22 22 29 29 22 22 23 23 1 1 22 22 1 1 21 21 11 11 38 38 11 11 39 39 2 2 18 18 17 17 41 41 3 3 28 28 3 3 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 9 9 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 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">18 18 30 30 30 21 21 31 31 31 25 25 32 32 32 9 9 9 9 16 16 16 16 8 8 24 24 24 24 29 29 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 19 19 19 19 20 20 20 20 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 29 29 29 29 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">21 22 47 48 49 18 26 50 51 52 27 28 53 54 55 12 13 12 13 4 11 4 11 29 29 5 10 5 10 17 45 14 33 14 33 15 34 15 34 12 36 12 36 13 37 13 37 5 7 5 7 4 6 4 6 27 38 27 38 28 39 28 39 10 36 10 36 10 37 10 37 18 40 18 40 26 41 26 41 8 45 8 45 2 26 2 26 17 40 17 40 25 43 25 43 25 44 25 44 23 42 23 42 21 42 21 42 19 43 19 43 20 44 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-179.7998 0.1688 -61.6088 61.1417 179.7674 -179.9565 0.0563 -61.419 61.2602 179.9251 -0.2576 -179.7177 -179.4892 61.8853 -60.8395 2.3655 -178.4592 179.5441 -1.2806 4.4281 -176.5497 -172.7234 6.2988 177.0864 0.9963 -4.9332 176.4016 171.2095 -7.4557 179.6752 -0.2399 179.7231 -0.0675 0.5625 -179.2281 -179.7174 0.1612 -0.5066 179.3721 -1.2108 176.1963 -179.3575 -1.9504 1.2624 -178.2476 179.5485 0.0384 158.5723 -22.7537 -19.5939 159.0801 -158.9583 22.0085 19.1908 -159.8424 179.2668 2.2451 1.1372 -175.8845 -179.7028 -0.0135 -1.4436 178.2457 0.3053 -177.1821 -179.9087 2.6038 -0.4229 179.0722 179.6983 -0.8066 -0.0232 179.9881 179.9778 -0.0108 -0.0019 -179.9883 179.9971 0.0106 -179.4594 0.4602 0.5417 -179.5387 -0.053 179.9349 179.9766 -0.0355 -179.9256 0.063 0.0419 -179.9696 0.0002 -179.0941 177.117 -1.9774 0.6062 -179.5318 -179.0742 0.7878 179.9978 0.0222 0.0111 -179.9646 0.0076 179.9835 179.9937 -0.0304 179.6989 -1.2222 -0.8648 178.214 -179.9466 0.1873 0.5665</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.4817"
                                 y3="2.4887"
                                 z3="-0.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="9.7948" y3="0.0484" z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-10.5200"
                                 y3="0.7199"
                                 z3="-0.2967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.3850"
                                 y3="1.6932"
                                 z3="0.7708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.6222"
                                 y3="-2.8644"
                                 z3="0.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.2720"
                                 y3="-0.4809"
                                 z3="-0.1174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.1196"
                                 y3="-0.6071"
                                 z3="0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.4542"
                                 y3="-0.8355"
                                 z3="0.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9099"
                                 y3="-0.7783"
                                 z3="-0.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1864"
                                 y3="-1.3740"
                                 z3="0.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.3919"
                                 y3="0.7024"
                                 z3="0.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0092"
                                 y3="0.1594"
                                 z3="0.4370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4489"
                                 y3="-2.0140"
                                 z3="-0.5224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6475"
                                 y3="-0.1384"
                                 z3="0.4875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.0872"
                                 y3="-2.3117"
                                 z3="-0.4719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.9134"
                                 y3="0.6964"
                                 z3="0.2899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.6454"
                                 y3="0.1908"
                                 z3="-0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.7746"
                                 y3="1.3285"
                                 z3="-0.1183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.1019"
                                 y3="-0.4976"
                                 z3="0.1713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.0693"
                                 y3="1.9085"
                                 z3="-0.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.4337"
                                 y3="0.1040"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.3805"
                                 y3="1.3718"
                                 z3="-0.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.3044"
                                 y3="-1.0337"
                                 z3="0.0834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.2333"
                                 y3="-1.6847"
                                 z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-9.1665"
                                 y3="0.7144"
                                 z3="-0.1533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.6986"
                                 y3="-1.0772"
                                 z3="0.0921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.4892"
                                 y3="-0.4917"
                                 z3="0.0265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.4565"
                                 y3="1.9146"
                                 z3="-0.1884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.1726"
                                 y3="0.2362"
                                 z3="-0.0357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.7321"
                                 y3="3.6972"
                                 z3="-0.3261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="10.3899"
                                 y3="-1.2426"
                                 z3="0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-11.1829"
                                 y3="-0.5427"
                                 z3="-0.2509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.2886"
                                 y3="1.1331"
                                 z3="0.8137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.1393"
                                 y3="-2.7541"
                                 z3="-0.9190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8376"
                                 y3="-1.2134"
                                 z3="-0.5371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.0173"
                                 y3="0.6072"
                                 z3="0.9142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.7477"
                                 y3="-3.2783"
                                 z3="-0.8351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.6206"
                                 y3="-1.4552"
                                 z3="0.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.5339"
                                 y3="2.8537"
                                 z3="-0.0792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.8156"
                                 y3="2.2944"
                                 z3="-0.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.7565"
                                 y3="-1.9688"
                                 z3="0.1633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.1423"
                                 y3="-2.0629"
                                 z3="0.1799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.9795"
                                 y3="-1.4583"
                                 z3="0.0714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.9786"
                                 y3="2.8570"
                                 z3="-0.3298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.7137"
                                 y3="1.2387"
                                 z3="-0.1249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.8164"
                                 y3="0.3550"
                                 z3="-0.0809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.1355"
                                 y3="3.7214"
                                 z3="-1.2444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.1289"
                                 y3="3.8804"
                                 z3="0.5696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.4535"
                                 y3="4.5181"
                                 z3="-0.3954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.1403"
                                 y3="-1.7184"
                                 z3="1.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.1465"
                                 y3="-1.8774"
                                 z3="-0.7429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="11.4754"
                                 y3="-1.0988"
                                 z3="0.1070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-12.2528"
                                 y3="-0.3508"
                                 z3="-0.3824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.0625"
                                 y3="-1.0252"
                                 z3="0.7250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.8708"
                                 y3="-1.1914"
                                 z3="-1.0763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 23 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2738999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23N3O5/c1-30-20-11-7-17(8-12-20)23(28)26-19-9-5-18(6-10-19)24(29)27-25-15-16-4-13-21(31-2)22(14-16)32-3/h4-15,26-27H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,30,23,14,15,19,20,12,13,27,28,26,22,29,17,11,10,9,25,21,18,16,24,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:55OOOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;;;s9;s9;s10s12;s10s13;s4s6s11;;s1;s11;s11;s2s18;s17s18;s17;s5s7s10;s3;s21s23;s19s25;s20s25;s8s17;s1;s2;s3;s12;s13;s6;s14;s15;s19;s20;s22;s23;s26;s27;s28;s29;s7;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5031060 0.0265812 0.0253435</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-14.05574 -14.04945 -14.03344 -10.01221 -9.99211 -9.97932 -9.96171 -9.96143 -9.96097 -9.96040 -9.94742 -9.94543 -9.93529 -9.92426 -9.92008 -9.91791 -9.91648 -9.91581 -9.91463 -9.91372 -9.91334 -9.91283 -9.90764 -9.90169 -9.90099 -9.89759 -9.89006 -1.00874 -0.99825 -0.98397 -0.98148 -0.97408 -0.92573 -0.88510 -0.80567 -0.79911 -0.79123 -0.77066 -0.72464 -0.70987 -0.70136 -0.69740 -0.69326 -0.68766 -0.66147 -0.65356 -0.63983 -0.61342 -0.58468 -0.58245 -0.57736 -0.56507 -0.55624 -0.55015 -0.53762 -0.52381 -0.51581 -0.50432 -0.49796 -0.48356 -0.47688 -0.46667 -0.45571 -0.45075 -0.44023 -0.43302 -0.43053 -0.42076 -0.41984 -0.41743 -0.41134 -0.40875 -0.40555 -0.40368 -0.40211 -0.39435 -0.38860 -0.38465 -0.37847 -0.37164 -0.36625 -0.36277 -0.36115 -0.35533 -0.35079 -0.34613 -0.33660 -0.33387 -0.33148 -0.32531 -0.32460 -0.31562 -0.29758 -0.29134 -0.28768 -0.28401 -0.28065 -0.27523 -0.26982 -0.24710 -0.24097 -0.23367 -0.22566 -0.21976 -0.21111 -0.20525 -0.20272 -0.19163 -0.17012</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.08248 -0.06663 -0.05395 -0.04732 -0.04182 -0.02558 0.00627 0.02158 0.03566 0.03707 0.03742 0.04605 0.05023 0.07269 0.08240 0.08444 0.09150 0.09256 0.09838 0.10327 0.10525 0.11339 0.11902 0.12687 0.13538 0.13918 0.14258 0.14354 0.15435 0.15547 0.15888 0.16025 0.16668 0.16691 0.16848 0.17427 0.17961 0.18083 0.18234 0.18299 0.18806 0.19605 0.20038 0.20245 0.20695 0.21390 0.21844 0.22172 0.22384 0.22387 0.23353 0.23495 0.24404 0.24541 0.25632 0.25793 0.26342 0.27227 0.27307 0.27374 0.27947 0.28057 0.28375 0.28503 0.29265 0.29552 0.30110 0.30245 0.30294 0.30630 0.30904 0.31416 0.31851 0.31940 0.32350 0.32704 0.33077 0.33381 0.33766 0.34684 0.35134 0.35380 0.35819 0.36309 0.36842 0.37105 0.37619 0.37700 0.38054 0.38504 0.38725 0.39298 0.39568 0.39900 0.40077 0.40462 0.40813 0.40953 0.41165 0.41506 0.41666 0.42625 0.42791 0.43137 0.43718 0.43829 0.43897 0.44765 0.45752 0.46100 0.46126 0.47095 0.47405 0.47741 0.49198 0.49563 0.49875 0.50674 0.51479 0.51832 0.52632 0.54825 0.55739 0.56116 0.56433 0.58629 0.59074 0.59415 0.60644 0.61184 0.62127 0.62508 0.62857 0.63900 0.64767 0.65015 0.65190 0.65715 0.66498 0.66737 0.67142 0.69403 0.71325 0.71863 0.72540 0.73549 0.74775 0.75152 0.75535 0.76671 0.77155 0.77297 0.78309 0.81283 0.81865 0.83349 0.84826 0.85370 0.85555 0.85764 0.86019 0.86673 0.88195 0.88628 0.89376 0.90176 0.91468 0.91807 0.93859 0.94424 0.95494 0.96656 0.97139 0.97721 0.98723 1.00035 1.01538 1.01708 1.03522 1.03931 1.04560 1.05042 1.05597 1.05993 1.06660 1.06835 1.07294 1.07435 1.07967 1.09637 1.10821 1.12860 1.13556 1.14155 1.14917 1.15284 1.16443 1.17726 1.19612 1.20207 1.20921 1.21543 1.26172 1.29130 1.30012 1.32064 1.34586 1.35312 1.37313 1.40279 1.42980 1.46657 1.47926 1.48125 1.56150 1.70320 1.72160 1.78940 1.81296 1.82414 22.25738 22.28029 22.31289 22.49608 22.51108 22.51308 22.52204 22.53207 22.53933 22.56218 22.57262 22.57870 22.58797 22.59453 22.63440 22.66831 22.67735 22.70246 22.71477 22.73347 22.74781 22.79535 22.80529 22.82737 31.43484 31.50395 31.56739 41.55125 41.56015 41.57136 41.57292 41.57503</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.539919"
                                 y3="1.830657"
                                 z3="0.494219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.627663"
                                 y3="-2.827451"
                                 z3="-0.125794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.38424"
                                 y3="-0.415478"
                                 z3="-0.173311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.159367"
                                 y3="-0.539288"
                                 z3="-0.1213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.523117"
                                 y3="-0.756176"
                                 z3="-0.051685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.983907"
                                 y3="-0.631319"
                                 z3="-0.131687">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.192396"
                                 y3="-1.220761"
                                 z3="-0.104602">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.597025"
                                 y3="0.614454"
                                 z3="0.08294">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.055536"
                                 y3="0.341914"
                                 z3="0.329403">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.504175"
                                 y3="-1.901492"
                                 z3="-0.562349">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.68067"
                                 y3="0.036456"
                                 z3="0.340327">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.132213"
                                 y3="-2.189834"
                                 z3="-0.543789">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.103202"
                                 y3="0.741126"
                                 z3="0.162763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.762795"
                                 y3="0.178647"
                                 z3="-0.057349">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.969608"
                                 y3="1.28059"
                                 z3="-0.068633">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.297315"
                                 y3="-0.617285"
                                 z3="0.144922">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.349626"
                                 y3="1.817559"
                                 z3="-0.023635">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.602495"
                                 y3="0.001962"
                                 z3="0.074873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.565011"
                                 y3="1.35495"
                                 z3="-0.13328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.397837"
                                 y3="-1.080479"
                                 z3="0.084853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.257201"
                                 y3="-1.62084"
                                 z3="-0.108604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-9.435012"
                                 y3="0.547917"
                                 z3="-0.052054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.801831"
                                 y3="-1.163538"
                                 z3="0.149748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.706206"
                                 y3="-0.661946"
                                 z3="0.07882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.748302"
                                 y3="1.790493"
                                 z3="-0.096924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.304977"
                                 y3="0.3030"
                                 z3="-0.128317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.225801"
                                 y3="3.702315"
                                 z3="-0.2753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="10.678648"
                                 y3="-1.272188"
                                 z3="0.27585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-11.594082"
                                 y3="-0.618473"
                                 z3="-0.08605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.424615"
                                 y3="1.309896"
                                 z3="0.671023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.214225"
                                 y3="-2.663107"
                                 z3="-0.910304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.932573"
                                 y3="-1.198814"
                                 z3="-0.534547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.003318"
                                 y3="0.792155"
                                 z3="0.746358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.755228"
                                 y3="-3.168057"
                                 z3="-0.858514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.763256"
                                 y3="-1.56429"
                                 z3="0.294645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.803861"
                                 y3="2.766089"
                                 z3="-0.041503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.07252"
                                 y3="2.327391"
                                 z3="-0.243388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.777363"
                                 y3="-1.979479"
                                 z3="0.142386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.273303"
                                 y3="-2.144447"
                                 z3="0.259858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.217909"
                                 y3="-1.626332"
                                 z3="0.144273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.334824"
                                 y3="2.709431"
                                 z3="-0.186591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.897234"
                                 y3="1.329982"
                                 z3="-0.24784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.790674"
                                 y3="0.415675"
                                 z3="-0.243951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.646859"
                                 y3="3.782854"
                                 z3="-1.216573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.570247"
                                 y3="3.940488"
                                 z3="0.585618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.072805"
                                 y3="4.403252"
                                 z3="-0.300751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.392439"
                                 y3="-1.774179"
                                 z3="1.220335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="10.463543"
                                 y3="-1.939576"
                                 z3="-0.581036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="11.749767"
                                 y3="-1.02446"
                                 z3="0.295527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-12.64583"
                                 y3="-0.31089"
                                 z3="-0.174445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.438687"
                                 y3="-1.147179"
                                 z3="0.87391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-11.326835"
                                 y3="-1.284215"
                                 z3="-0.929064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 23 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2738999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23N3O5/c1-30-20-11-7-17(8-12-20)23(28)26-19-9-5-18(6-10-19)24(29)27-25-15-16-4-13-21(31-2)22(14-16)32-3/h4-15,26-27H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,30,23,14,15,19,20,12,13,27,28,26,22,29,17,11,10,9,25,21,18,16,24,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:55OOOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;;;s9;s9;s10s12;s10s13;s4s6s11;;s1;s11;s11;s2s18;s17s18;s17;s5s7s10;s3;s21s23;s19s25;s20s25;s8s17;s1;s2;s3;s12;s13;s6;s14;s15;s19;s20;s22;s23;s26;s27;s28;s29;s7;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5265713 0.0250551 0.0239803</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= 309 309 309 309 309 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= 28441 NPrTT= 146811 LenC2= 16650 LenP2D= 50757.</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= 366 RedAO= T EigKep= 4.47D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 307 307 307 307 307 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">-1466.24113194388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.37662980675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135497862873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.50493567382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128305867069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1463.79325679302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.711678880801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.36144240488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.568185611865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.62913214698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267689742101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.72212793369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092995786711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77549282972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053364896024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77861496969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003122139969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77917293126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000557961575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77923127013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058338868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77925506520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023795067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77929080545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035740250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77930356254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012757089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77929559644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007966097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77930512283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009526389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77930544123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77930544366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77930544381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77930544395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.77930544395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1466.77930544</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.462065101657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.808213891291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.187094401218e+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=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</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">-1.95379354e+00 1.41380017e-01 -7.41424407e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035940249 0.006052447 -0.000433919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023124751 0.027656010 -0.002337123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019557587 0.026082674 -0.004353149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040735474 0.045183715 0.019887480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014743808 -0.028588849 0.000116081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006560486 -0.001153193 -0.002754609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012775895 -0.007922213 0.000901112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006198103 -0.015271944 0.002775070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008704853 0.014675623 0.005797555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007019849 0.012572200 -0.000371764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018130975 -0.017494629 -0.005256362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021125545 0.016770937 0.010466623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002932884 -0.012782611 -0.004875656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011676491 0.005186342 -0.000329738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009372053 -0.011073887 -0.005017289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033276037 -0.030444729 -0.013689825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031060539 -0.008437567 0.000561424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020858580 0.016260298 -0.001491494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009912514 -0.004188664 -0.001304117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007288398 0.011630620 -0.001073770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006806492 -0.022699117 0.001954271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008794117 -0.003812313 0.000339090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004873425 -0.015120426 0.001323772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005731889 -0.000774068 -0.001094318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002409858 -0.012706452 0.000982949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021688486 -0.009089431 0.000726323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013258981 -0.018856536 0.003693768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259502 0.016760716 -0.001187891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031965122 0.017859898 -0.001439121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006115950 0.018756028 -0.001631945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019268649 -0.006985273 0.000702869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020289815 -0.007136172 -0.001385176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012073972 0.003174978 0.000105193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005304389 -0.003937784 -0.002530316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007003313 0.000679107 -0.002170236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004708212 0.002806747 0.003003329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005952114 -0.003073036 0.000426617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004719029 -0.004827182 0.001991984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005634258 0.001978197 0.001325980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001457556 0.006365331 -0.000541843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007027010 -0.001148980 0.000088611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007050670 -0.001174004 0.000151442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006697196 -0.001907375 -0.000054147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004850963 0.003058716 -0.000991003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463686 0.004469249 -0.000433157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012046879 0.009637907 -0.002450508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008749173 -0.000599187 -0.004111290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008731980 0.000122580 0.004112411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006635543 0.000716046 -0.000033417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004969040 -0.006570784 0.004378312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004929920 -0.007239924 -0.003224397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004251986 0.005257668 -0.000444863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003851969 0.004980263 -0.000887112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806444 -0.006447215 0.004902622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004658023 -0.007230753 -0.002815329</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045183715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011804348</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81987353309</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988703641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013503324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988683687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000199543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988714113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988715702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988716661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988716677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988716699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988716689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000106</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">-1466.81988717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.459852703148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.700359631335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.134662168553e+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=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="366">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="366">-18.811711 -18.793630 -18.791000 -18.745410 -18.729921 -14.059863 -14.053735 -14.035951 -10.016681 -10.000500 -9.985889 -9.968193 -9.966110 -9.966020 -9.965168 -9.950466 -9.950045 -9.940977 -9.935329 -9.930587 -9.927820 -9.922644 -9.922079 -9.921782 -9.920193 -9.919427 -9.915869 -9.915214 -9.910360 -9.909457 -9.906821 -9.898984 -0.987940 -0.978081 -0.960930 -0.959278 -0.958171 -0.912576 -0.874508 -0.797697 -0.792497 -0.782625 -0.764217 -0.718402 -0.702151 -0.698536 -0.689983 -0.688556 -0.683004 -0.655737 -0.645470 -0.635727 -0.609168 -0.584198 -0.577403 -0.575125 -0.558218 -0.550207 -0.541251 -0.533173 -0.519689 -0.509998 -0.495509 -0.492101 -0.476822 -0.471764 -0.461906 -0.449783 -0.444288 -0.429236 -0.427198 -0.417519 -0.417335 -0.414827 -0.409094 -0.407873 -0.404778 -0.400616 -0.399329 -0.396411 -0.390015 -0.386110 -0.384322 -0.382678 -0.368872 -0.366779 -0.364796 -0.356689 -0.350484 -0.349447 -0.343808 -0.339417 -0.336763 -0.328193 -0.322113 -0.319866 -0.311660 -0.296539 -0.294359 -0.287102 -0.282708 -0.277894 -0.272514 -0.271290 -0.246938 -0.239202 -0.230517 -0.226350 -0.218690 -0.212658 -0.206306 -0.202836 -0.197218 -0.171066 -0.090773 -0.075329 -0.057681 -0.051971 -0.046422 -0.028719 -0.001547 0.013816 0.026598 0.027105 0.027833 0.040800 0.047727 0.060731 0.076568 0.080803 0.086653 0.089662 0.092967 0.094364 0.098048 0.105459 0.110100 0.114985 0.126518 0.130411 0.135761 0.139900 0.143736 0.145191 0.152130 0.154485 0.156450 0.160009 0.161858 0.168262 0.170020 0.170388 0.172308 0.175457 0.177934 0.182572 0.186250 0.193983 0.198893 0.201335 0.206390 0.214064 0.217673 0.223227 0.227347 0.228399 0.237362 0.238768 0.244668 0.250422 0.256430 0.261282 0.263835 0.267586 0.270352 0.271902 0.276877 0.278418 0.283509 0.284931 0.287103 0.290717 0.298638 0.301782 0.304352 0.307485 0.307739 0.314853 0.318159 0.320696 0.323489 0.325023 0.334556 0.342371 0.343587 0.350630 0.351180 0.353900 0.358085 0.362086 0.370467 0.373591 0.375360 0.377369 0.381475 0.385117 0.389149 0.393000 0.395013 0.397349 0.398334 0.401803 0.404002 0.406948 0.407875 0.411873 0.417344 0.418600 0.422309 0.425657 0.429175 0.431190 0.438667 0.443735 0.452790 0.455360 0.459245 0.462867 0.478247 0.479485 0.493607 0.496258 0.499202 0.509839 0.512210 0.519731 0.533877 0.545872 0.548410 0.572641 0.574940 0.578641 0.584817 0.600722 0.605067 0.607454 0.615511 0.617769 0.622947 0.637388 0.640081 0.646069 0.647762 0.657569 0.663784 0.679041 0.693594 0.711992 0.717474 0.725298 0.737021 0.740949 0.752704 0.756216 0.761611 0.770681 0.779457 0.803717 0.813500 0.827493 0.838298 0.842662 0.847540 0.853793 0.859153 0.860883 0.878731 0.881817 0.887110 0.901094 0.914155 0.917585 0.930936 0.937721 0.943318 0.953343 0.962298 0.966777 0.983407 0.994951 1.005575 1.016395 1.026703 1.030399 1.033656 1.041441 1.045087 1.046822 1.048024 1.048728 1.064665 1.070679 1.073813 1.086836 1.094652 1.117772 1.128622 1.130550 1.142351 1.146760 1.157592 1.176364 1.189464 1.192168 1.199563 1.214543 1.258011 1.270636 1.295399 1.313045 1.333076 1.357541 1.372246 1.406248 1.419831 1.452359 1.476388 1.477817 1.550777 1.697793 1.715797 1.761384 1.778098 1.801698 22.250234 22.272152 22.306509 22.484607 22.497008 22.502934 22.511321 22.515324 22.531520 22.553895 22.565924 22.567027 22.579575 22.580612 22.626427 22.648993 22.653774 22.676502 22.699219 22.718786 22.730507 22.764085 22.774792 22.791446 31.437476 31.498102 31.547780 41.537670 41.553202 41.556713 41.564054 41.565383</array>
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                  </module>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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               <property>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.243330 -0.232279 -0.255901 -0.265742 -0.234853 -0.474893 -0.417406 0.057732 0.507057 0.284675 0.258211 -0.364206 -0.458310 -0.352699 -0.349981 0.128320 0.492462 0.226179 -0.347163 -0.327164 0.203004 -0.521453 -0.416039 0.162611 0.332675 -0.318093 -0.365488 -0.351417 -0.398067 -0.537475 -0.538305 -0.537203 0.311364 0.222097 0.311216 0.216501 0.274105 0.211418 0.276581 0.236975 0.281144 0.245178 0.244681 0.257937 0.199725 0.284916 0.219046 0.219024 0.248227 0.223072 0.223101 0.247385 0.251164 0.225243 0.224447</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">-1.91396281e+00 6.18424421e-02 -4.55521033e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8648 0.1572 -1.1578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0032</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">34.4896 5.9853 -1.1634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">51.9429 -17.5593 -34.3837 34.4896 5.9853 -1.1634</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-585.2495 68.6892 15.2061 60.3109 -397.5728 4.1238 7.3158 -3.9430 -8.9050 -16.2809</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-39674.7108 -2422.2820 -288.9347 396.3430 291.2954 260.5400 -34.8092 -30.1982 -29.0763 -7738.8016 -8976.7703 -485.6719 -180.5585 6.3718 -33.4829</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1466.8198872</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.536E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.759E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">38.6182897,-13.0548817,-25.563408,25.6422011,4.4499323,-0.8649467</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H23N3O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9139628 0.0618424 -0.455521</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000057683</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H23N3O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="8.83474"
                        y3="2.37898"
                        z3="-0.13327"/>
                  <atom elementType="O"
                        id="a2"
                        x3="9.99721"
                        y3="0.01776"
                        z3="0.13032"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-10.8268"
                        y3="0.63148"
                        z3="-0.13343"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.53992"
                        y3="1.83066"
                        z3="0.49422"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.62766"
                        y3="-2.82745"
                        z3="-0.12579"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.38424"
                        y3="-0.41548"
                        z3="-0.17331"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.15937"
                        y3="-0.53929"
                        z3="-0.1213"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.52312"
                        y3="-0.75618"
                        z3="-0.05169"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.98391"
                        y3="-0.63132"
                        z3="-0.13169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1924"
                        y3="-1.22076"
                        z3="-0.1046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.59703"
                        y3="0.61445"
                        z3="0.08294"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.05554"
                        y3="0.34191"
                        z3="0.3294"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50418"
                        y3="-1.90149"
                        z3="-0.56235"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.68067"
                        y3="0.03646"
                        z3="0.34033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.13221"
                        y3="-2.18983"
                        z3="-0.54379"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.1032"
                        y3="0.74113"
                        z3="0.16276"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.7628"
                        y3="0.17865"
                        z3="-0.05735"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.96961"
                        y3="1.28059"
                        z3="-0.06863"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.29732"
                        y3="-0.61729"
                        z3="0.14492"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.34963"
                        y3="1.81756"
                        z3="-0.02364"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.6025"
                        y3="0.00196"
                        z3="0.07487"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.56501"
                        y3="1.35495"
                        z3="-0.13328"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.39784"
                        y3="-1.08048"
                        z3="0.08485"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.2572"
                        y3="-1.62084"
                        z3="-0.1086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-9.43501"
                        y3="0.54792"
                        z3="-0.05205"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.80183"
                        y3="-1.16354"
                        z3="0.14975"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.70621"
                        y3="-0.66195"
                        z3="0.07882"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.7483"
                        y3="1.79049"
                        z3="-0.09692"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.30498"
                        y3="0.3030"
                        z3="-0.12832"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.2258"
                        y3="3.70232"
                        z3="-0.2753"/>
                  <atom elementType="C"
                        id="a31"
                        x3="10.67865"
                        y3="-1.27219"
                        z3="0.27585"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-11.59408"
                        y3="-0.61847"
                        z3="-0.08605"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.42462"
                        y3="1.3099"
                        z3="0.67102"/>
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                        id="a34"
                        x3="-3.21422"
                        y3="-2.66311"
                        z3="-0.9103"/>
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                        id="a35"
                        x3="-4.93257"
                        y3="-1.19881"
                        z3="-0.53455"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.00332"
                        y3="0.79216"
                        z3="0.74636"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.75523"
                        y3="-3.16806"
                        z3="-0.85851"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.76326"
                        y3="-1.56429"
                        z3="0.29465"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.80386"
                        y3="2.76609"
                        z3="-0.0415"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.07252"
                        y3="2.32739"
                        z3="-0.24339"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.77736"
                        y3="-1.97948"
                        z3="0.14239"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.2733"
                        y3="-2.14445"
                        z3="0.25986"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.21791"
                        y3="-1.62633"
                        z3="0.14427"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.33482"
                        y3="2.70943"
                        z3="-0.18659"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.89723"
                        y3="1.32998"
                        z3="-0.24784"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.79067"
                        y3="0.41568"
                        z3="-0.24395"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.64686"
                        y3="3.78285"
                        z3="-1.21657"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.57025"
                        y3="3.94049"
                        z3="0.58562"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.07281"
                        y3="4.40325"
                        z3="-0.30075"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.39244"
                        y3="-1.77418"
                        z3="1.22034"/>
                  <atom elementType="H"
                        id="a51"
                        x3="10.46354"
                        y3="-1.93958"
                        z3="-0.58104"/>
                  <atom elementType="H"
                        id="a52"
                        x3="11.74977"
                        y3="-1.02446"
                        z3="0.29553"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-12.64583"
                        y3="-0.31089"
                        z3="-0.17445"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-11.43869"
                        y3="-1.14718"
                        z3="0.87391"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-11.32684"
                        y3="-1.28422"
                        z3="-0.92906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
               </bondArray>
               <formula concise="C 24 H 23 N 3 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.2738999999997</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/C24H23N3O5/c1-30-20-11-7-17(8-12-20)23(28)26-19-9-5-18(6-10-19)24(29)27-25-15-16-4-13-21(31-2)22(14-16)32-3/h4-15,26-27H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,30,23,14,15,19,20,12,13,27,28,26,22,29,17,11,10,9,25,21,18,16,24,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:55OOOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;;;s9;s9;s10s12;s10s13;s4s6s11;;s1;s11;s11;s2s18;s17s18;s17;s5s7s10;s3;s21s23;s19s25;s20s25;s8s17;s1;s2;s3;s12;s13;s6;s14;s15;s19;s20;s22;s23;s26;s27;s28;s29;s7;s30;s30;s30;s31;s31;s31;s32;s32;s32;/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-819.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=000057683-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000057683</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000129 0.000027 0.072850 0.019263</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.144986e-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">2639.0248897642</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">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">C24H23N3O5</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="-8.79854"
                                 y3="2.279294"
                                 z3="0.170879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-9.940848"
                                 y3="-0.085348"
                                 z3="-0.144999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="10.877374"
                                 y3="0.703066"
                                 z3="0.11104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.579577"
                                 y3="1.861523"
                                 z3="-0.482731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.546668"
                                 y3="-2.862838"
                                 z3="0.037829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.444177"
                                 y3="-0.400439"
                                 z3="0.13383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.098172"
                                 y3="-0.579866"
                                 z3="0.085798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.460077"
                                 y3="-0.806955"
                                 z3="0.012693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.045715"
                                 y3="-0.627435"
                                 z3="0.088769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.259382"
                                 y3="-1.240333"
                                 z3="0.051209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.647643"
                                 y3="0.654219"
                                 z3="-0.10128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.108384"
                                 y3="0.347905"
                                 z3="-0.349161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.577531"
                                 y3="-1.911166"
                                 z3="0.491001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.736202"
                                 y3="0.030843"
                                 z3="-0.365588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.208096"
                                 y3="-2.210918"
                                 z3="0.467324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.152682"
                                 y3="0.76969"
                                 z3="-0.176662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.707758"
                                 y3="0.108011"
                                 z3="0.041882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.924015"
                                 y3="1.190207"
                                 z3="0.080448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.358496"
                                 y3="-0.569669"
                                 z3="-0.191916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.389928"
                                 y3="1.861089"
                                 z3="0.031783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.545982"
                                 y3="-0.090286"
                                 z3="-0.091374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.520036"
                                 y3="1.275278"
                                 z3="0.145311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.332047"
                                 y3="-1.153034"
                                 z3="-0.128191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.18669"
                                 y3="-1.652975"
                                 z3="0.047634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="9.486264"
                                 y3="0.609289"
                                 z3="0.029231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.735348"
                                 y3="-1.246791"
                                 z3="-0.1935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.767801"
                                 y3="-0.60358"
                                 z3="-0.128303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.788875"
                                 y3="1.844517"
                                 z3="0.102991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.250985"
                                 y3="0.24338"
                                 z3="0.114144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.200914"
                                 y3="3.604306"
                                 z3="0.342269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-10.61127"
                                 y3="-1.377535"
                                 z3="-0.319056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="11.655393"
                                 y3="-0.538776"
                                 z3="0.034521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.468646"
                                 y3="1.326554"
                                 z3="-0.669114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.294578"
                                 y3="-2.67428"
                                 z3="0.820852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.999717"
                                 y3="-1.186973"
                                 z3="0.476633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.045196"
                                 y3="0.789587"
                                 z3="-0.753662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.839984"
                                 y3="-3.199263"
                                 z3="0.760166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.832473"
                                 y3="-1.517638"
                                 z3="-0.362532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.835992"
                                 y3="2.804194"
                                 z3="0.071731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.035849"
                                 y3="2.249213"
                                 z3="0.276943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.703883"
                                 y3="-2.045075"
                                 z3="-0.206747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.198444"
                                 y3="-2.229008"
                                 z3="-0.325347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.287755"
                                 y3="-1.561753"
                                 z3="-0.216148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.367528"
                                 y3="2.766244"
                                 z3="0.212875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.852003"
                                 y3="1.27089"
                                 z3="0.256513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.737611"
                                 y3="0.375237"
                                 z3="0.229701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.621532"
                                 y3="3.668504"
                                 z3="1.284527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.548508"
                                 y3="3.867626"
                                 z3="-0.513702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.053924"
                                 y3="4.297103"
                                 z3="0.384492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-10.321888"
                                 y3="-1.855474"
                                 z3="-1.274982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-10.389338"
                                 y3="-2.06229"
                                 z3="0.522245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-11.684517"
                                 y3="-1.138737"
                                 z3="-0.331999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="12.704546"
                                 y3="-0.224154"
                                 z3="0.128782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="11.5034"
                                 y3="-1.046907"
                                 z3="-0.937025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="11.39496"
                                 y3="-1.22576"
                                 z3="0.86249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 23 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.2738999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23N3O5/c1-30-20-11-7-17(8-12-20)23(28)26-19-9-5-18(6-10-19)24(29)27-25-15-16-4-13-21(31-2)22(14-16)32-3/h4-15,26-27H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,30,23,14,15,19,20,12,13,27,28,26,22,29,17,11,10,9,25,21,18,16,24,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1,29.1/rA:55OOOO1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;;;s9;s9;s10s12;s10s13;s4s6s11;;s1;s11;s11;s2s18;s17s18;s17;s5s7s10;s3;s21s23;s19s25;s20s25;s8s17;s1;s2;s3;s12;s13;s6;s14;s15;s19;s20;s22;s23;s26;s27;s28;s29;s7;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5265713 0.0250551 0.0239803</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= 28441 NPrTT= 146811 LenC2= 16650 LenP2D= 50757.</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= 366 RedAO= T EigKep= 4.47D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 307 307 307 307 307 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">-1466.30406508066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.42206729902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118002218356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.55188451748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129817218467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1465.71385088523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.838033632248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.76123887483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.047387989594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.80324239214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042003517313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81764918140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014406789258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81973268612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002083504717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81981193548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079249367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81983778711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025851623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81987211069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034323581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988526391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013153221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81987563122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009632682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988679596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011164730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988722690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000430944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988722985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988723035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988723041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.81988723050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</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">-1466.81988723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.459852727005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.700359718311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.134662214311e+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=      425524 IEndB=      425524 NGot=   402653184 MDV=   402378623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402378623 LenY=   402244226</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= 402652264 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= 470000000 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= 2.87D-14 1.00D-09 XBig12= 2.08D+03 2.38D+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= 2.87D-14 1.00D-09 XBig12= 7.58D+02 4.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 2.18D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 1.58D-03 2.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 2.33D-07 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 1.89D-11 3.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 5.15D-15 4.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 818 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 404.73 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">767.214 -7.377 309.635 9.495 -3.564 137.339</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1159.723 -43.221 694.625 24.130 -19.539 217.243</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">PT9048.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-23T15:50:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-18.81171 -18.79363 -18.79100 -18.74541 -18.72992 -14.05986 -14.05374 -14.03595 -10.01668 -10.00050 -9.98589 -9.96819 -9.96611 -9.96602 -9.96516 -9.95047 -9.95004 -9.94098 -9.93533 -9.93058 -9.92782 -9.92264 -9.92208 -9.92178 -9.92019 -9.91943 -9.91587 -9.91521 -9.91036 -9.90946 -9.90682 -9.89898 -0.98794 -0.97808 -0.96093 -0.95928 -0.95817 -0.91258 -0.87451 -0.79770 -0.79250 -0.78263 -0.76422 -0.71840 -0.70215 -0.69854 -0.68998 -0.68856 -0.68300 -0.65574 -0.64547 -0.63573 -0.60917 -0.58420 -0.57740 -0.57512 -0.55822 -0.55021 -0.54125 -0.53317 -0.51969 -0.51000 -0.49551 -0.49210 -0.47682 -0.47176 -0.46191 -0.44978 -0.44429 -0.42924 -0.42720 -0.41752 -0.41734 -0.41483 -0.40909 -0.40787 -0.40478 -0.40062 -0.39933 -0.39641 -0.39001 -0.38611 -0.38432 -0.38268 -0.36887 -0.36678 -0.36480 -0.35669 -0.35048 -0.34945 -0.34381 -0.33942 -0.33676 -0.32819 -0.32211 -0.31987 -0.31166 -0.29654 -0.29436 -0.28710 -0.28271 -0.27789 -0.27251 -0.27129 -0.24694 -0.23920 -0.23052 -0.22635 -0.21869 -0.21266 -0.20631 -0.20284 -0.19722 -0.17107</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="252">-0.09077 -0.07533 -0.05768 -0.05197 -0.04642 -0.02872 -0.00155 0.01382 0.02660 0.02711 0.02783 0.04080 0.04773 0.06073 0.07657 0.08080 0.08665 0.08966 0.09297 0.09436 0.09805 0.10546 0.11010 0.11499 0.12652 0.13041 0.13576 0.13990 0.14374 0.14519 0.15213 0.15448 0.15645 0.16001 0.16186 0.16826 0.17002 0.17039 0.17231 0.17546 0.17793 0.18257 0.18625 0.19398 0.19889 0.20133 0.20639 0.21407 0.21767 0.22323 0.22735 0.22840 0.23736 0.23876 0.24467 0.25044 0.25643 0.26128 0.26383 0.26759 0.27035 0.27190 0.27688 0.27842 0.28351 0.28493 0.28711 0.29072 0.29864 0.30178 0.30435 0.30749 0.30774 0.31485 0.31816 0.32070 0.32351 0.32502 0.33455 0.34237 0.34359 0.35064 0.35118 0.35390 0.35809 0.36209 0.37047 0.37360 0.37536 0.37737 0.38148 0.38512 0.38915 0.39300 0.39501 0.39735 0.39834 0.40180 0.40400 0.40695 0.40788 0.41188 0.41735 0.41860 0.42231 0.42566 0.42918 0.43119 0.43867 0.44374 0.45281 0.45536 0.45925 0.46287 0.47825 0.47949 0.49361 0.49626 0.49920 0.50984 0.51223 0.51973 0.53388 0.54587 0.54841 0.57264 0.57494 0.57864 0.58482 0.60072 0.60507 0.60746 0.61551 0.61777 0.62295 0.63739 0.64009 0.64607 0.64777 0.65758 0.66379 0.67904 0.69360 0.71199 0.71748 0.72530 0.73702 0.74095 0.75271 0.75622 0.76162 0.77068 0.77946 0.80372 0.81350 0.82749 0.83830 0.84266 0.84754 0.85379 0.85916 0.86088 0.87873 0.88182 0.88711 0.90110 0.91416 0.91758 0.93093 0.93772 0.94332 0.95334 0.96230 0.96677 0.98341 0.99495 1.00557 1.01640 1.02671 1.03042 1.03366 1.04144 1.04509 1.04682 1.04802 1.04873 1.06467 1.07069 1.07381 1.08684 1.09465 1.11777 1.12862 1.13055 1.14237 1.14677 1.15759 1.17637 1.18946 1.19217 1.19956 1.21454 1.25801 1.27064 1.29540 1.31304 1.33307 1.35755 1.37225 1.40625 1.41984 1.45236 1.47639 1.47782 1.55078 1.69779 1.71580 1.76139 1.77810 1.80170 22.25023 22.27215 22.30651 22.48461 22.49701 22.50293 22.51132 22.51532 22.53152 22.55390 22.56592 22.56703 22.57958 22.58061 22.62643 22.64899 22.65377 22.67650 22.69922 22.71879 22.73051 22.76409 22.77479 22.79145 31.43748 31.49810 31.54778 41.53767 41.55320 41.55671 41.56405 41.56538</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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.243346 -0.232280 -0.255902 -0.265759 -0.234849 -0.474923 -0.417413 0.057730 0.507066 0.284672 0.258225 -0.364206 -0.458310 -0.352719 -0.349969 0.128358 0.492449 0.226238 -0.347155 -0.327188 0.202995 -0.521483 -0.416026 0.162614 0.332673 -0.318112 -0.365513 -0.351412 -0.398050 -0.537465 -0.538302 -0.537213 0.311360 0.222101 0.311223 0.216504 0.274100 0.211423 0.276584 0.236975 0.281149 0.245186 0.244693 0.257938 0.199716 0.284916 0.219040 0.219020 0.248227 0.223069 0.223101 0.247386 0.251164 0.225248 0.224449</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.243346 -0.232280 -0.255902 -0.265759 -0.234849 -0.163700 -0.132496 0.057730 0.507066 0.284672 0.258225 -0.052846 -0.236209 -0.136215 -0.075870 0.128358 0.492449 0.226238 -0.135731 -0.050604 0.202995 -0.284508 -0.134877 0.162614 0.332673 -0.072926 -0.120819 -0.093474 -0.198335 0.148822 0.155255 0.163648</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">1.91386817e+00 6.81700789e-02 4.54862144e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.67213811e+02 -7.37687894e+00 3.09634986e+02 9.49548237e+00 -3.56431392e+00 1.37339160e+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">-3.9561 -1.4866 -0.0014 0.0014 0.0020 3.1615 10.0041 13.6558 18.7315</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">9.8992 13.2967 18.6303 30.5269 35.4344 46.0540 54.0160 71.5224 73.7505 84.8449 89.4792 95.7260 123.6113 134.8245 142.9419 157.7164 165.2959 169.4349 186.4009 205.6362 220.7368 225.3416 228.7565 242.5354 259.8558 269.6366 284.1187 292.7193 310.7563 329.9400 347.1538 365.7375 378.7109 396.7793 410.1207 413.8662 422.6132 441.3919 460.9979 466.7472 469.2993 495.7813 509.5862 529.4306 578.6390 588.8398 609.0937 619.3525 625.9906 628.0796 634.6392 640.2810 654.7596 680.5598 685.9124 731.1537 743.1017 754.7900 758.7763 765.7006 770.5480 807.2403 823.4036 824.1657 842.0636 849.8744 854.8931 859.4080 861.7782 871.9945 934.1058 935.2893 935.7436 962.2312 976.2625 979.7366 982.7514 986.8996 988.4052 999.4582 1000.4922 1004.5858 1029.5252 1081.8019 1110.6376 1111.7735 1113.3677 1117.0096 1122.2324 1126.1414 1133.1413 1147.0050 1156.1626 1158.0552 1182.8629 1187.9449 1190.9016 1227.8634 1239.5569 1245.7998 1249.2748 1262.9626 1266.3742 1292.8245 1303.5707 1311.0529 1334.3505 1363.5005 1374.1354 1388.4583 1415.7569 1417.9505 1426.5340 1436.6880 1437.6939 1442.6406 1467.3586 1467.7846 1468.9106 1469.8375 1471.0325 1471.1742 1483.9741 1496.3989 1503.3283 1510.0922 1518.8810 1563.7295 1566.6698 1581.0595 1592.2899 1605.9163 1608.4535 1615.8054 1618.4530 1624.6703 2947.0126 2955.0287 2961.4296 2966.0424 3041.4558 3050.9660 3057.0005 3113.1831 3115.1894 3123.5173 3125.2064 3128.5121 3131.6970 3140.3749 3154.8012 3155.9887 3163.5969 3165.5377 3174.7439 3176.1029 3197.2452 3385.6476 3532.7423</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">5.7542 4.5798 5.4662 5.7735 4.2694 5.8403 4.8887 5.1342 6.5715 4.0861 4.1353 3.3710 4.6774 5.0164 4.8981 3.9591 4.5066 4.3439 4.7333 5.2470 1.3883 1.8127 1.6589 2.0367 1.8087 4.3003 4.8884 3.2502 4.2292 5.6929 5.3862 4.0895 7.4109 4.8221 2.9945 2.9476 5.9952 6.8821 3.1298 4.7143 5.3153 5.0174 3.2713 3.0151 4.4234 5.6716 1.6564 5.1064 4.2726 3.5095 3.5928 1.6422 3.6391 4.5877 3.8242 5.2146 2.8118 4.3065 4.3698 5.9658 5.6458 1.5139 3.8377 1.4898 1.3188 1.6351 1.7214 1.9684 4.9437 4.8172 4.6631 1.4019 1.5218 1.3964 1.3792 8.3294 7.4118 1.3551 1.4268 2.7347 4.2482 3.2202 5.2367 3.3324 1.2608 1.2615 1.2591 1.3626 2.5678 1.4892 2.0788 1.5265 1.3238 1.3992 1.2807 1.3250 1.4043 1.9681 2.8988 2.7871 2.8416 2.2968 2.3165 1.7280 1.2834 1.4671 2.0909 4.5052 5.3023 3.1474 3.6923 4.5759 4.1659 1.2031 1.1750 1.3597 1.0521 1.0514 1.0593 1.0847 1.0848 1.0604 2.0518 2.0131 2.4830 2.8671 2.5003 7.7254 6.7932 5.3373 6.1130 4.8717 6.5615 6.3090 6.4627 6.5310 1.0858 1.0336 1.0329 1.0328 1.1037 1.1041 1.1043 1.0900 1.0891 1.0900 1.0988 1.0995 1.0998 1.0902 1.0874 1.0883 1.0944 1.0934 1.0964 1.0973 1.0944 1.0749 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0003 0.0005 0.0011 0.0032 0.0032 0.0073 0.0084 0.0155 0.0211 0.0173 0.0195 0.0182 0.0421 0.0537 0.0590 0.0580 0.0725 0.0735 0.0969 0.1307 0.0399 0.0542 0.0511 0.0706 0.0720 0.1842 0.2325 0.1641 0.2406 0.3651 0.3825 0.3223 0.6262 0.4473 0.2968 0.2975 0.6309 0.7900 0.3919 0.6051 0.6897 0.7266 0.5005 0.4979 0.8726 1.1586 0.3621 1.1541 0.9865 0.8157 0.8526 0.3967 0.9192 1.2519 1.0601 1.6424 0.9148 1.4455 1.4823 2.0608 1.9750 0.5812 1.5330 0.5962 0.5510 0.6958 0.7412 0.8565 2.1632 2.1581 2.3973 0.7226 0.7851 0.7617 0.7745 4.7107 4.2175 0.7776 0.8212 1.6095 2.5054 1.9147 3.2702 2.2977 0.9163 0.9187 0.9196 1.0017 1.9054 1.1128 1.5726 1.1832 1.0425 1.1056 1.0557 1.1017 1.1734 1.7482 2.6242 2.5486 2.6129 2.1585 2.1888 1.7017 1.2849 1.4858 2.1935 4.9349 5.8989 3.5750 4.3604 5.4206 4.9949 1.4631 1.4310 1.6673 1.3347 1.3346 1.3466 1.3807 1.3831 1.3522 2.6622 2.6559 3.3062 3.8521 3.3985 11.1300 9.8238 7.8609 9.1317 7.4025 10.0017 9.7049 9.9739 10.1569 5.5560 5.3175 5.3370 5.3534 6.0157 6.0551 6.0802 6.2240 6.2273 6.2653 6.3229 6.3404 6.3553 6.3348 6.3767 6.3867 6.4534 6.4555 6.5110 6.5216 6.5913 7.2592 7.9095</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">0.8742 0.9151 0.9932 0.6519 0.6493 3.1514 1.2569 10.9002 5.4331 2.4199 9.6440 3.0980 3.3617 3.1431 2.2930 2.1035 0.6772 4.7044 9.2463 6.4311 5.6355 6.4589 5.4810 8.8596 7.4335 3.4951 0.0561 4.2131 3.4727 9.0143 0.6779 19.4300 8.3400 0.4134 0.3022 0.2544 11.2937 8.4902 1.0968 0.3759 12.9037 3.4112 10.4652 31.6050 11.3320 43.1060 28.1203 1.0041 19.8630 42.2999 3.0819 23.9333 16.8631 36.6955 22.3438 26.0803 2.4049 2.3880 32.8253 3.5404 8.2902 25.7925 21.3228 30.1010 9.4334 20.2132 51.1237 36.9459 22.1848 31.5872 55.5574 1.0185 37.5834 8.0949 7.7456 68.3505 67.3966 4.7618 3.4405 12.3808 67.6125 2.1287 1.9790 72.8426 0.2961 0.2748 0.1896 34.4931 213.9952 68.7432 227.2635 9.5002 13.8330 4.8523 282.7667 118.8895 138.9822 115.1520 266.4475 757.2796 180.4002 279.5933 9.5461 133.9180 8.0448 57.2883 1.6848 344.5348 2.2368 13.9636 9.5874 14.6214 20.2409 25.0349 14.5518 12.8267 12.4803 30.6592 44.6983 161.3099 85.9134 36.2412 186.7833 945.6347 127.3061 79.2189 37.8608 9.3245 133.7590 73.1696 3.9534 138.7989 102.2292 191.5505 274.3200 28.0628 60.1668 76.2424 83.8028 73.3521 49.3715 47.8994 44.0965 34.8758 22.0448 23.0264 27.3133 28.8120 22.7649 9.8646 9.1287 0.7284 3.2489 12.0238 8.1760 7.1920 7.4137 20.4363 11.7517</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="55">8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
