<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169403</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.8076"
                        y3="-1.0329"
                        z3="-0.8419"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1890"
                        y3="2.5520"
                        z3="-0.9777"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.7408"
                        y3="-0.5751"
                        z3="1.1951"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.5460"
                        y3="-1.9445"
                        z3="2.6496"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.9213"
                        y3="-1.0634"
                        z3="-1.6858"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.8311"
                        y3="-1.8878"
                        z3="-0.4075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0610"
                        y3="0.0777"
                        z3="-1.9000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0260"
                        y3="0.1622"
                        z3="-0.8284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6885"
                        y3="-2.2723"
                        z3="-2.4765"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9677"
                        y3="-1.0237"
                        z3="-0.7548"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9599"
                        y3="1.3547"
                        z3="-1.0102"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1951"
                        y3="0.1298"
                        z3="0.0045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7958"
                        y3="-2.1375"
                        z3="-0.5747"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5007"
                        y3="-2.2238"
                        z3="-3.7564"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2366"
                        y3="0.1690"
                        z3="0.9316"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.0578"
                        y3="-0.9450"
                        z3="1.1055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8375"
                        y3="-2.0981"
                        z3="0.3523"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.4518"
                        y3="1.4163"
                        z3="1.7254"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.8028"
                        y3="-1.1162"
                        z3="0.0979"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8087"
                        y3="3.6694"
                        z3="-0.4854"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.1516"
                        y3="-0.9318"
                        z3="2.0673"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.0568"
                        y3="4.6472"
                        z3="0.1569"/>
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                        x3="2.1840"
                        y3="3.8156"
                        z3="-0.6307"/>
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                        y3="-2.2328"
                        z3="0.2199"/>
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                        x3="0.6877"
                        y3="5.7852"
                        z3="0.6597"/>
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                        x3="2.8150"
                        y3="4.9534"
                        z3="-0.1278"/>
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                        x3="2.0668"
                        y3="5.9384"
                        z3="0.5173"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.9626"
                        y3="-3.0246"
                        z3="-0.4586"/>
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                        x3="4.3080"
                        y3="-1.7729"
                        z3="1.5015"/>
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                        id="a30"
                        x3="6.1651"
                        y3="-3.3652"
                        z3="0.1607"/>
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                        id="a31"
                        x3="5.5107"
                        y3="-2.1135"
                        z3="2.1207"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.4393"
                        y3="-2.9096"
                        z3="1.4502"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6345"
                        y3="1.0074"
                        z3="-1.9897"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5656"
                        y3="-0.0303"
                        z3="-2.8748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4517"
                        y3="0.2430"
                        z3="0.1553"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.8436"
                        y3="-3.2014"
                        z3="-1.9193"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.6289"
                        y3="-2.3150"
                        z3="-2.7617"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.7203"
                        y3="1.3595"
                        z3="-0.2233"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.4775"
                        y3="1.2826"
                        z3="-1.9751"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.5872"
                        y3="1.0221"
                        z3="-0.1035"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.6946"
                        y3="-3.0580"
                        z3="-1.1383"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.5761"
                        y3="-2.2050"
                        z3="-3.5536"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.2588"
                        y3="-1.3338"
                        z3="-4.3472"/>
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                        id="a44"
                        x3="-2.2894"
                        y3="-3.1041"
                        z3="-4.3717"/>
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                        id="a45"
                        x3="-5.4717"
                        y3="-2.9734"
                        z3="0.4682"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.4745"
                        y3="1.1969"
                        z3="2.7982"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.3877"
                        y3="1.9015"
                        z3="1.4299"/>
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                        x3="-3.6449"
                        y3="2.1412"
                        z3="1.5701"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.6073"
                        y3="0.0438"
                        z3="2.3019"/>
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                        id="a50"
                        x3="2.6973"
                        y3="-2.2536"
                        z3="-1.3471"/>
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                        id="a51"
                        x3="-1.0174"
                        y3="4.5313"
                        z3="0.2705"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.7988"
                        y3="3.0903"
                        z3="-1.1548"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.1051"
                        y3="6.5521"
                        z3="1.1618"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.8877"
                        y3="5.0769"
                        z3="-0.2450"/>
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                        id="a55"
                        x3="2.5580"
                        y3="6.8251"
                        z3="0.9072"/>
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                        id="a56"
                        x3="4.7591"
                        y3="-3.3848"
                        z3="-1.4632"/>
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                        id="a57"
                        x3="3.6399"
                        y3="-1.1540"
                        z3="2.0824"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.8883"
                        y3="-3.9852"
                        z3="-0.3612"/>
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                        id="a59"
                        x3="5.7254"
                        y3="-1.7594"
                        z3="3.1248"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.3757"
                        y3="-3.1749"
                        z3="1.9322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <formula concise="C 26 H 28 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.28919999999965</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/C26H28N2O4/c1-3-28(23-15-14-21(18-29)20(2)16-23)17-25(19-31-24-12-8-5-9-13-24)32-26(30)27-22-10-6-4-7-11-22/h4-16,18,25,27H,3,17,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,9,32,27,30,31,25,26,28,29,22,23,17,13,12,7,21,11,15,16,24,10,20,8,19,6,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.3,24.3,26.3,29.1,30.1/rA:60OOO1O1NNCCCC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s5;s5;s2s8;s10;s10;s9;s12;s15;s13s16;s15;s1s3s6;s2;s4s16;s20;s20;s6;s22;s23;s25s26;s24;s24;s28;s29;s30s31;s7;s7;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s21;s6;s22;s23;s25;s26;s27;s28;s29;s30;s31;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-20395.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=000169403.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">000169403</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">8 19 11 20 19 21 7 9 10 19 24 50 8 33 34 11 35 14 36 37 12 13 38 39 15 40 17 41 42 43 44 16 18 17 21 45 46 47 48 22 23 49 25 51 26 52 28 29 27 53 27 54 55 30 56 31 57 32 58 32 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4281 1.3713 1.4244 1.3693 1.2249 1.233 1.445 1.4632 1.4012 1.3814 1.4135 1.0171 1.5287 1.096 1.0988 1.5255 1.0965 1.5166 1.0944 1.0981 1.3996 1.3995 1.0943 1.0973 1.3949 1.0851 1.395 1.0841 1.0945 1.0953 1.0946 1.3949 1.4941 1.3948 1.4566 1.0871 1.0952 1.0948 1.0958 1.3907 1.3907 1.102 1.395 1.0864 1.3949 1.0857 1.3858 1.3859 1.3949 1.0861 1.3951 1.0861 1.0861 1.3948 1.0865 1.395 1.0802 1.3948 1.0862 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 11 7 7 9 19 19 24 5 5 5 8 8 33 1 1 1 7 7 11 5 5 5 14 14 36 5 5 12 2 2 2 8 8 38 10 10 15 10 10 17 9 9 9 42 42 43 12 12 16 15 15 17 13 13 16 15 15 15 46 46 47 1 1 3 2 2 22 4 4 16 20 20 25 20 20 26 6 6 28 22 22 27 23 23 27 25 25 26 24 24 30 24 24 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">19 20 9 10 10 24 50 50 8 33 34 33 34 34 7 11 35 11 35 35 14 36 37 36 37 37 12 13 13 8 38 39 38 39 39 15 40 40 17 41 41 42 43 44 43 44 44 16 18 18 17 21 21 16 45 45 46 47 48 47 48 48 3 6 6 22 23 23 16 49 49 25 51 51 26 52 52 28 29 29 27 53 53 27 54 54 26 55 55 30 56 56 31 57 57 32 58 58 32 59 59 31 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">116.2028 116.6929 118.5299 121.3811 120.086 128.0078 116.1638 115.8284 111.2885 111.7431 108.8028 112.4909 107.862 104.2813 109.6506 108.5416 107.9738 113.2633 108.8535 108.4211 110.1467 113.8118 109.0261 112.3902 107.3858 103.6483 120.3423 120.3201 119.3376 108.8462 110.8541 109.3039 110.0675 110.01 107.7483 120.3347 122.1898 117.4734 120.323 123.6152 116.0509 111.7378 111.2794 110.1991 107.6369 107.9166 107.9171 119.9996 118.9554 121.0449 119.9962 121.1439 118.8598 120.0088 118.9301 121.0594 110.8651 110.4695 111.7726 109.599 106.6551 107.3407 123.3864 108.8697 127.7439 119.6781 119.7222 120.5997 122.9986 119.6243 117.3293 119.7053 120.5233 119.7714 119.7001 122.6991 117.5686 119.3436 119.3479 121.3085 119.9976 120.0036 119.9988 120.0027 120.0415 119.9541 119.9946 120.012 119.9933 119.3395 121.2496 119.4109 119.3464 124.9041 115.7496 120.0121 120.0038 119.9841 119.9972 120.0783 119.9245 119.9962 119.9993 120.0046</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">19 19 19 8 8 20 20 20 11 11 9 9 9 10 10 10 7 7 7 10 10 10 7 7 9 9 24 24 50 50 19 19 50 50 5 5 5 33 33 33 34 34 34 1 1 1 7 7 7 35 35 35 5 5 5 36 36 36 37 37 37 5 5 13 13 5 5 12 12 10 10 40 40 10 10 41 41 12 12 18 18 12 12 12 16 16 16 15 15 21 21 15 15 17 17 2 2 23 23 2 2 22 22 20 20 51 51 20 20 52 52 6 6 29 29 6 6 28 28 22 22 53 53 23 23 54 54 24 24 56 56 24 24 57 57 28 28 58 58 29 29 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">8 8 8 19 19 11 11 11 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 19 19 19 19 24 24 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">7 11 35 3 6 8 38 39 22 23 8 33 34 8 33 34 14 36 37 14 36 37 12 13 12 13 1 3 1 3 28 29 28 29 1 11 35 1 11 35 1 11 35 2 38 39 2 38 39 2 38 39 42 43 44 42 43 44 42 43 44 15 40 15 40 17 41 17 41 16 18 16 18 16 45 16 45 17 21 17 21 46 47 48 46 47 48 13 45 13 45 4 49 4 49 25 51 25 51 26 52 26 52 27 53 27 53 27 54 27 54 30 56 30 56 31 57 31 57 26 55 26 55 25 55 25 55 32 58 32 58 32 59 32 59 31 60 31 60 30 60 30 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-178.1755 57.6229 -59.7132 29.997 -150.0356 149.2945 28.0958 -90.529 -149.9298 29.9956 -99.7008 133.6155 19.0118 80.9322 -45.7516 -160.3553 -90.2763 142.4668 27.3164 89.0992 -38.1577 -153.3081 -0.6509 179.3649 179.9918 0.0076 179.9978 -0.0367 0.0307 179.9962 179.995 0.0153 -0.0379 179.9825 58.7136 -179.8837 -59.2022 -175.0137 -53.611 67.0705 -60.5614 60.8413 -178.4772 -179.1419 -57.4631 61.1192 58.834 -179.4871 -60.9048 -62.092 59.5868 178.1691 -62.8297 57.5237 177.1983 65.2132 -174.4334 -54.7588 178.5671 -61.0795 58.5951 -179.9794 0.5505 0.005 -179.4652 179.9919 -1.2574 0.0076 178.7583 -0.0079 -179.9849 179.4867 -0.4903 -0.0171 179.5231 -178.8591 0.6811 -0.0016 179.943 179.9749 -0.0805 -126.6824 111.6189 -7.8317 53.3408 -68.3578 172.1916 0.0141 -179.5162 -179.9317 0.538 -149.9804 27.4923 29.9648 -152.5625 179.9427 -0.0207 0.0179 -179.9454 -179.9334 2.1805 -0.0087 -177.8948 -0.0092 179.9731 179.9544 -0.0633 -0.0092 -179.5257 177.9841 -1.5324 -179.9885 0.0066 -0.0092 179.9859 179.9943 -0.0336 0.0151 179.9871 -0.0086 179.8972 -179.9908 -0.0851 0.0178 -179.888 179.5347 -0.3711 -0.0061 -179.997 179.9987 0.0078 -0.0055 179.9871 -179.9801 0.0126 0.0154 -179.9976 -179.9937 -0.0067 -0.0095 -179.9965 179.9978 0.0108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">319</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157836 LenC2= 23899 LenP2D= 69897.</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= 376 RedAO= T EigKep= 3.69D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 14 out of a maximum of 319</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="309">2.81523 2.68667 2.77654 2.66465 2.37044 2.39944 2.77797 2.79720 2.64299 2.60867 2.69379 1.93195 2.91383 2.08705 2.08858 2.90694 2.08627 2.92279 2.08818 2.08694 2.71131 2.71288 2.09103 2.09717 2.65993 2.06714 2.63897 2.06593 2.08566 2.08848 2.08980 2.71008 2.87822 2.69205 2.78045 2.07151 2.08919 2.09002 2.08517 2.67604 2.67497 2.11080 2.66204 2.06894 2.67393 2.06735 2.68374 2.68216 2.67757 2.07029 2.66776 2.07067 2.06885 2.66346 2.07437 2.66758 2.06322 2.67285 2.07009 2.67133 2.07043 2.06905 2.01914 2.05926 2.04578 2.10848 2.12784 2.22987 2.00799 2.04531 1.98894 1.92918 1.89856 1.88529 1.88861 1.86921 1.85665 1.88501 1.89691 1.97078 1.94477 1.90692 1.98021 1.90718 1.87323 1.92615 1.91759 1.85458 2.11221 2.11772 2.05324 1.83858 1.92934 1.92598 1.91654 1.93609 1.91624 2.13346 2.09713 2.05246 2.09754 2.10708 2.07850 1.94124 1.93487 1.92793 1.88198 1.89004 1.88594 2.08222 2.07145 2.12947 2.06914 2.13603 2.07802 2.13076 2.10488 2.04752 1.95187 1.95192 1.92852 1.87005 1.87633 1.88166 2.16292 1.87706 2.24320 2.01144 2.16607 2.10567 2.17653 2.08363 2.02302 2.08656 2.07706 2.11957 2.07804 2.11718 2.08796 2.04531 2.14395 2.09392 2.10337 2.08383 2.09598 2.10918 2.07925 2.09475 2.08355 2.09969 2.09995 2.09652 2.09417 2.09250 2.07931 2.09143 2.11244 2.09958 2.08529 2.09832 2.11580 2.07525 2.09214 2.08124 2.09987 2.10207 -2.69345 1.46942 -0.59749 -0.03534 3.10885 3.11524 1.04595 -1.07718 3.13421 -0.00583 -1.73238 2.42388 0.37625 1.45807 -0.66885 -2.71648 -1.60939 2.51641 0.51237 1.48277 -0.67462 -2.67866 -0.10728 3.04095 3.08550 -0.04945 3.12931 -0.00953 -0.00563 3.13872 -3.11810 0.02555 0.01672 -3.12282 1.39008 -2.82848 -0.67460 -2.74213 -0.67750 1.47637 -0.72410 1.34053 -2.78878 -3.13302 -1.05518 1.06610 1.10217 -3.10317 -0.98189 -1.07252 1.00533 3.12661 -1.04838 1.04544 3.13547 1.09861 -3.09076 -1.00073 3.13804 -1.05133 1.03870 -3.13766 -0.01403 -0.00246 3.12116 3.13458 -0.01989 -0.00059 3.12812 0.00273 3.13481 -3.12134 0.01075 0.00340 3.13742 -3.12553 0.00849 0.00006 -3.14021 -3.13170 0.01122 -2.11104 2.07464 -0.02159 1.02077 -1.07673 3.11023 -0.00312 -3.13738 3.13719 0.00293 3.13726 -0.00365 -0.00300 3.13928 -3.13979 0.00038 0.00031 3.14048 3.13998 -0.00653 0.00001 3.13669 -0.00006 -3.14102 -3.14020 0.00203 -0.00059 3.13915 -3.13735 0.00239 -3.14054 0.00136 -0.00094 3.14095 3.14116 0.00151 0.00168 -3.13797 -0.00050 -3.14056 3.14045 0.00040 0.00083 3.14088 -3.13889 0.00116 -0.00024 3.14142 3.14105 -0.00047 -0.00128 -3.14088 3.13835 -0.00125 0.00065 3.14097 -3.14101 -0.00069 0.00012 -3.14020 3.13970 -0.00062</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">0.000087 0.000012 0.008045 0.001831</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">-1.171838e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">8 19 11 20 19 21 7 9 10 19 24 50 8 33 34 11 35 14 36 37 12 13 38 39 15 40 17 41 42 43 44 16 18 17 21 45 46 47 48 22 23 49 25 51 26 52 28 29 27 53 27 54 55 30 56 31 57 32 58 32 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4898 1.4217 1.4692 1.4101 1.2544 1.2697 1.47 1.4802 1.3986 1.3804 1.4255 1.0223 1.542 1.1044 1.1052 1.5383 1.104 1.5467 1.105 1.1043 1.4348 1.4356 1.1065 1.1098 1.4076 1.0939 1.3965 1.0932 1.1037 1.1052 1.1059 1.4341 1.5231 1.4246 1.4713 1.0962 1.1055 1.106 1.1034 1.4161 1.4155 1.117 1.4087 1.0948 1.415 1.094 1.4202 1.4194 1.4169 1.0955 1.4117 1.0957 1.0948 1.4094 1.0977 1.4116 1.0918 1.4144 1.0954 1.4136 1.0956 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 11 7 7 9 19 19 24 5 5 5 8 8 33 1 1 1 7 7 11 5 5 5 14 14 36 5 5 12 2 2 2 8 8 38 10 10 15 10 10 17 9 9 9 42 42 43 12 12 16 15 15 17 13 13 16 15 15 15 46 46 47 1 1 3 2 2 22 4 4 16 20 20 25 20 20 26 6 6 28 22 22 27 23 23 27 25 25 26 24 24 30 24 24 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">19 20 9 10 10 24 50 50 8 33 34 33 34 34 7 11 35 11 35 35 14 36 37 36 37 37 12 13 13 8 38 39 38 39 39 15 40 40 17 41 41 42 43 44 43 44 44 16 18 18 17 21 21 16 45 45 46 47 48 47 48 48 3 6 6 22 23 23 16 49 49 25 51 51 26 52 52 28 29 29 27 53 53 27 54 54 26 55 55 30 56 56 31 57 57 32 58 58 32 59 59 31 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">115.6821 117.9865 117.2077 120.819 121.9111 127.7676 115.0462 117.1853 113.9581 110.5367 108.7775 108.0211 108.2081 107.0967 106.3779 108.0102 108.6795 112.9154 111.4309 109.2557 113.4536 109.2734 107.3282 110.358 109.8731 106.2633 121.0316 121.3293 117.6381 105.3421 110.5418 110.3535 109.8093 110.9286 109.7926 122.2399 120.1567 117.5957 120.182 120.7224 119.0915 111.2219 110.8596 110.4612 107.8304 108.2929 108.0581 119.3036 118.6845 122.0096 118.5503 122.3849 119.0648 122.0857 120.6031 117.3099 111.834 111.8367 110.4962 107.1451 107.5081 107.8096 123.9206 107.5514 128.5277 115.2469 124.1027 120.6503 124.7092 119.3786 115.9122 119.5483 119.0057 121.446 119.0606 121.3002 119.6386 117.1855 122.8438 119.9706 120.5137 119.3962 120.09 120.8464 119.1337 120.0198 119.3807 120.3023 120.317 120.1226 119.9841 119.8933 119.1363 119.827 121.0367 120.2968 119.4786 120.2245 121.2275 118.9022 119.8702 119.2462 120.3141 120.4397</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">19 19 19 8 8 20 20 20 11 11 9 9 9 10 10 10 7 7 7 10 10 10 7 7 9 9 24 24 50 50 19 19 50 50 5 5 5 33 33 33 34 34 34 1 1 1 7 7 7 35 35 35 5 5 5 36 36 36 37 37 37 5 5 13 13 5 5 12 12 10 10 40 40 10 10 41 41 12 12 18 18 12 12 12 16 16 16 15 15 21 21 15 15 17 17 2 2 23 23 2 2 22 22 20 20 51 51 20 20 52 52 6 6 29 29 6 6 28 28 22 22 53 53 23 23 54 54 24 24 56 56 24 24 57 57 28 28 58 58 29 29 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">8 8 8 19 19 11 11 11 20 20 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 19 19 19 19 24 24 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">7 11 35 3 6 8 38 39 22 23 8 33 34 8 33 34 14 36 37 14 36 37 12 13 12 13 1 3 1 3 28 29 28 29 1 11 35 1 11 35 1 11 35 2 38 39 2 38 39 2 38 39 42 43 44 42 43 44 42 43 44 15 40 15 40 17 41 17 41 16 18 16 18 16 45 16 45 17 21 17 21 46 47 48 46 47 48 13 45 13 45 4 49 4 49 25 51 25 51 26 52 26 52 27 53 27 53 27 54 27 54 30 56 30 56 31 57 31 57 26 55 26 55 25 55 25 55 32 58 32 58 32 59 32 59 31 60 31 60 30 60 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">-154.3611 84.1522 -34.2705 -2.0516 178.1106 178.5291 59.9688 -61.6791 179.5319 -0.3864 -99.2668 138.8648 21.5453 83.5456 -38.3228 -155.6422 -92.2132 144.1837 29.3564 84.9415 -38.6616 -153.4889 -6.1587 174.2201 176.7879 -2.8333 179.3195 -0.5084 -0.3246 179.8475 -178.6514 1.4697 0.986 -178.8928 79.5943 -162.104 -38.6982 -157.1589 -38.8573 84.5485 -41.5352 76.7665 -159.8278 -179.4831 -60.4334 61.1065 63.1724 -177.7779 -56.2381 -61.429 57.6207 179.1605 -60.0727 59.8932 179.6445 62.9356 -177.0986 -57.3472 179.7916 -60.2425 59.5089 -179.7761 -0.8127 -0.1413 178.8221 179.5945 -1.1528 -0.0391 179.2135 0.1603 179.614 -178.8283 0.6254 0.2008 179.7684 -179.064 0.5036 0.0 -179.9232 -179.4348 0.642 -120.9524 118.8706 -1.2324 58.4857 -61.6912 178.2058 -0.1808 -179.762 179.7449 0.1638 179.7908 -0.1697 -0.132 179.9075 -179.9007 0.0159 0.0206 179.9373 179.912 -0.3724 -0.0021 179.7135 -0.0039 -179.9685 -179.9185 0.1169 -0.0336 179.8603 -179.754 0.1398 -179.9326 0.0846 -0.0501 179.9672 179.9676 0.0744 0.092 -179.8012 -0.031 -179.9415 179.9333 0.0229 0.05 179.9604 -179.8428 0.0676 -0.0143 179.9909 179.9685 -0.0263 -0.0714 -179.9576 179.8205 -0.0658 0.0354 179.9642 -179.9698 -0.0411 0.0079 -179.9208 179.893</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.8076"
                                 y3="-1.0329"
                                 z3="-0.8419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.1890"
                                 y3="2.5520"
                                 z3="-0.9777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.7408"
                                 y3="-0.5751"
                                 z3="1.1951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.5460"
                                 y3="-1.9445"
                                 z3="2.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.9213"
                                 y3="-1.0634"
                                 z3="-1.6858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.8311"
                                 y3="-1.8878"
                                 z3="-0.4075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0610"
                                 y3="0.0777"
                                 z3="-1.9000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0260"
                                 y3="0.1622"
                                 z3="-0.8284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6885"
                                 y3="-2.2723"
                                 z3="-2.4765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9677"
                                 y3="-1.0237"
                                 z3="-0.7548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9599"
                                 y3="1.3547"
                                 z3="-1.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1951"
                                 y3="0.1298"
                                 z3="0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7958"
                                 y3="-2.1375"
                                 z3="-0.5747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.5007"
                                 y3="-2.2238"
                                 z3="-3.7564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2366"
                                 y3="0.1690"
                                 z3="0.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.0578"
                                 y3="-0.9450"
                                 z3="1.1055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8375"
                                 y3="-2.0981"
                                 z3="0.3523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.4518"
                                 y3="1.4163"
                                 z3="1.7254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.8028"
                                 y3="-1.1162"
                                 z3="0.0979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.8087"
                                 y3="3.6694"
                                 z3="-0.4854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.1516"
                                 y3="-0.9318"
                                 z3="2.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.0568"
                                 y3="4.6472"
                                 z3="0.1569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.1840"
                                 y3="3.8156"
                                 z3="-0.6307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.0498"
                                 y3="-2.2328"
                                 z3="0.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.6877"
                                 y3="5.7852"
                                 z3="0.6597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.8150"
                                 y3="4.9534"
                                 z3="-0.1278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.0668"
                                 y3="5.9384"
                                 z3="0.5173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.9626"
                                 y3="-3.0246"
                                 z3="-0.4586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.3080"
                                 y3="-1.7729"
                                 z3="1.5015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.1651"
                                 y3="-3.3652"
                                 z3="0.1607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.5107"
                                 y3="-2.1135"
                                 z3="2.1207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.4393"
                                 y3="-2.9096"
                                 z3="1.4502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6345"
                                 y3="1.0074"
                                 z3="-1.9897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5656"
                                 y3="-0.0303"
                                 z3="-2.8748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.4517"
                                 y3="0.2430"
                                 z3="0.1553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.8436"
                                 y3="-3.2014"
                                 z3="-1.9193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.6289"
                                 y3="-2.3150"
                                 z3="-2.7617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.7203"
                                 y3="1.3595"
                                 z3="-0.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.4775"
                                 y3="1.2826"
                                 z3="-1.9751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.5872"
                                 y3="1.0221"
                                 z3="-0.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.6946"
                                 y3="-3.0580"
                                 z3="-1.1383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.5761"
                                 y3="-2.2050"
                                 z3="-3.5536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.2588"
                                 y3="-1.3338"
                                 z3="-4.3472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.2894"
                                 y3="-3.1041"
                                 z3="-4.3717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.4717"
                                 y3="-2.9734"
                                 z3="0.4682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.4745"
                                 y3="1.1969"
                                 z3="2.7982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.3877"
                                 y3="1.9015"
                                 z3="1.4299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.6449"
                                 y3="2.1412"
                                 z3="1.5701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.6073"
                                 y3="0.0438"
                                 z3="2.3019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.6973"
                                 y3="-2.2536"
                                 z3="-1.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.0174"
                                 y3="4.5313"
                                 z3="0.2705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.7988"
                                 y3="3.0903"
                                 z3="-1.1548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.1051"
                                 y3="6.5521"
                                 z3="1.1618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.8877"
                                 y3="5.0769"
                                 z3="-0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.5580"
                                 y3="6.8251"
                                 z3="0.9072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.7591"
                                 y3="-3.3848"
                                 z3="-1.4632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.6399"
                                 y3="-1.1540"
                                 z3="2.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.8883"
                                 y3="-3.9852"
                                 z3="-0.3612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.7254"
                                 y3="-1.7594"
                                 z3="3.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.3757"
                                 y3="-3.1749"
                                 z3="1.9322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 28 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.28919999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H28N2O4/c1-3-28(23-15-14-21(18-29)20(2)16-23)17-25(19-31-24-12-8-5-9-13-24)32-26(30)27-22-10-6-4-7-11-22/h4-16,18,25,27H,3,17,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,9,32,27,30,31,25,26,28,29,22,23,17,13,12,7,21,11,15,16,24,10,20,8,19,6,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.3,24.3,26.3,29.1,30.1/rA:60OOO1O1NNCCCC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s5;s5;s2s8;s10;s10;s9;s12;s15;s13s16;s15;s1s3s6;s2;s4s16;s20;s20;s6;s22;s23;s25s26;s24;s24;s28;s29;s30s31;s7;s7;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s21;s6;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1284480 0.0775676 0.0582159</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.02457 -10.06427 -9.97392 -9.96762 -9.96324 -9.96185 -9.95584 -9.94698 -9.94603 -9.93492 -9.91560 -9.91337 -9.91241 -9.90924 -9.90920 -9.90759 -9.90652 -9.90623 -9.90468 -9.90187 -9.90050 -9.89852 -9.89266 -9.89200 -9.88983 -9.88815 -9.88726 -1.05314 -1.00283 -0.96526 -0.94416 -0.89276 -0.88366 -0.79369 -0.79030 -0.78701 -0.74784 -0.71434 -0.70673 -0.69937 -0.69270 -0.69014 -0.68769 -0.66858 -0.64099 -0.62771 -0.61928 -0.58885 -0.58398 -0.57080 -0.56082 -0.55330 -0.54502 -0.53392 -0.52700 -0.51851 -0.50434 -0.50126 -0.49550 -0.48178 -0.46703 -0.45485 -0.44894 -0.44307 -0.43633 -0.42702 -0.42480 -0.41528 -0.41349 -0.41133 -0.40495 -0.40218 -0.40066 -0.39852 -0.39038 -0.38670 -0.38470 -0.38095 -0.38013 -0.36919 -0.36381 -0.35566 -0.35417 -0.35154 -0.34474 -0.34058 -0.33949 -0.33360 -0.33008 -0.32500 -0.32338 -0.32093 -0.31794 -0.31641 -0.31229 -0.30757 -0.29999 -0.29694 -0.28914 -0.27732 -0.26555 -0.25219 -0.24368 -0.23789 -0.23550 -0.22005 -0.20953 -0.20433 -0.18204 -0.17082</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.06775 -0.05059 -0.04415 -0.04193 -0.03075 -0.02955 -0.00205 0.01618 0.02802 0.05041 0.06792 0.07883 0.08205 0.08710 0.09086 0.09343 0.09849 0.10353 0.10648 0.10753 0.11056 0.11660 0.12219 0.12729 0.13004 0.13046 0.13151 0.13386 0.13703 0.13852 0.14153 0.14328 0.14904 0.15225 0.15624 0.15942 0.16125 0.16558 0.16829 0.17048 0.17502 0.17725 0.18378 0.18902 0.19202 0.19912 0.19987 0.21094 0.21267 0.21570 0.21910 0.22135 0.22271 0.22585 0.23543 0.24662 0.24778 0.25219 0.25330 0.25708 0.26150 0.26409 0.26625 0.27203 0.27620 0.27941 0.28112 0.28342 0.28737 0.28999 0.29169 0.29747 0.29942 0.30242 0.31735 0.31928 0.32095 0.32322 0.32430 0.33029 0.33384 0.34453 0.34657 0.35287 0.35380 0.35633 0.35987 0.36339 0.36820 0.36919 0.37440 0.37540 0.37800 0.38444 0.38810 0.38883 0.38991 0.39225 0.39571 0.40054 0.40238 0.40697 0.40852 0.40963 0.41494 0.41625 0.41872 0.42233 0.42514 0.42551 0.43358 0.43867 0.44577 0.45051 0.45286 0.46140 0.46701 0.47075 0.47283 0.47887 0.48886 0.49027 0.49583 0.50210 0.50727 0.51547 0.52122 0.53373 0.54048 0.54746 0.56544 0.56726 0.58169 0.58626 0.59414 0.59989 0.60507 0.61043 0.62603 0.63401 0.63818 0.64392 0.65029 0.65172 0.65405 0.65922 0.66238 0.66803 0.67977 0.68951 0.70993 0.71912 0.72088 0.73430 0.74086 0.75017 0.75799 0.78006 0.80916 0.81134 0.81457 0.82140 0.83064 0.83758 0.86524 0.87452 0.88014 0.88426 0.90125 0.90302 0.90710 0.91223 0.91928 0.92423 0.93277 0.93724 0.94482 0.94660 0.96320 0.97448 0.97868 0.98720 0.99611 1.00236 1.01483 1.02159 1.03221 1.03322 1.04036 1.05466 1.07648 1.08209 1.09307 1.09897 1.10982 1.11439 1.12056 1.12256 1.12615 1.13383 1.15285 1.16515 1.17147 1.19129 1.19410 1.20171 1.21846 1.23496 1.23565 1.25064 1.26494 1.27696 1.30530 1.31704 1.32952 1.33445 1.34659 1.37389 1.40651 1.45620 1.48395 1.48996 1.50129 1.51196 1.56935 1.67184 1.70601 1.81429 1.82225 22.27655 22.28384 22.30406 22.41266 22.49545 22.52214 22.52962 22.54110 22.54258 22.55566 22.55651 22.59703 22.60373 22.60939 22.63184 22.64006 22.64280 22.65022 22.66054 22.67649 22.67981 22.71057 22.76563 22.78863 22.79080 22.84429 31.48988 31.56464 41.53731 41.55009 41.55437 41.57074</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="376">-18.81601 -18.80034 -18.76282 -18.73532 -14.05630 -14.02457 -10.06427 -9.97392 -9.96762 -9.96324 -9.96185 -9.95584 -9.94698 -9.94603 -9.93492 -9.91560 -9.91337 -9.91241 -9.90924 -9.90920 -9.90759 -9.90652 -9.90623 -9.90468 -9.90187 -9.90050 -9.89852 -9.89266 -9.89200 -9.88983 -9.88815 -9.88726 -1.05314 -1.00283 -0.96526 -0.94416 -0.89276 -0.88366 -0.79369 -0.79030 -0.78701 -0.74784 -0.71434 -0.70673 -0.69937 -0.69270 -0.69014 -0.68769 -0.66858 -0.64099 -0.62771 -0.61928 -0.58885 -0.58398 -0.57080 -0.56082 -0.55330 -0.54502 -0.53392 -0.52700 -0.51851 -0.50434 -0.50126 -0.49550 -0.48178 -0.46703 -0.45485 -0.44894 -0.44307 -0.43633 -0.42702 -0.42480 -0.41528 -0.41349 -0.41133 -0.40495 -0.40218 -0.40066 -0.39852 -0.39038 -0.38670 -0.38470 -0.38095 -0.38013 -0.36919 -0.36381 -0.35566 -0.35417 -0.35154 -0.34474 -0.34058 -0.33949 -0.33360 -0.33008 -0.32500 -0.32338 -0.32093 -0.31794 -0.31641 -0.31229 -0.30757 -0.29999 -0.29694 -0.28914 -0.27732 -0.26555 -0.25219 -0.24368 -0.23789 -0.23550 -0.22005 -0.20953 -0.20433 -0.18204 -0.17082 -0.06775 -0.05059 -0.04415 -0.04193 -0.03075 -0.02955 -0.00205 0.01618 0.02802 0.05041 0.06792 0.07883 0.08205 0.08710 0.09086 0.09343 0.09849 0.10353 0.10648 0.10753 0.11056 0.11660 0.12219 0.12729 0.13004 0.13046 0.13151 0.13386 0.13703 0.13852 0.14153 0.14328 0.14904 0.15225 0.15624 0.15942 0.16125 0.16558 0.16829 0.17048 0.17502 0.17725 0.18378 0.18902 0.19202 0.19912 0.19987 0.21094 0.21267 0.21570 0.21910 0.22135 0.22271 0.22585 0.23543 0.24662 0.24778 0.25219 0.25330 0.25708 0.26150 0.26409 0.26625 0.27203 0.27620 0.27941 0.28112 0.28342 0.28737 0.28999 0.29169 0.29747 0.29942 0.30242 0.31735 0.31928 0.32095 0.32322 0.32430 0.33029 0.33384 0.34453 0.34657 0.35287 0.35380 0.35633 0.35987 0.36339 0.36820 0.36919 0.37440 0.37540 0.37800 0.38444 0.38810 0.38883 0.38991 0.39225 0.39571 0.40054 0.40238 0.40697 0.40852 0.40963 0.41494 0.41625 0.41872 0.42233 0.42514 0.42551 0.43358 0.43867 0.44577 0.45051 0.45286 0.46140 0.46701 0.47075 0.47283 0.47887 0.48886 0.49027 0.49583 0.50210 0.50727 0.51547 0.52122 0.53373 0.54048 0.54746 0.56544 0.56726 0.58169 0.58626 0.59414 0.59989 0.60507 0.61043 0.62603 0.63401 0.63818 0.64392 0.65029 0.65172 0.65405 0.65922 0.66238 0.66803 0.67977 0.68951 0.70993 0.71912 0.72088 0.73430 0.74086 0.75017 0.75799 0.78006 0.80916 0.81134 0.81457 0.82140 0.83064 0.83758 0.86524 0.87452 0.88014 0.88426 0.90125 0.90302 0.90710 0.91223 0.91928 0.92423 0.93277 0.93724 0.94482 0.94660 0.96320 0.97448 0.97868 0.98720 0.99611 1.00236 1.01483 1.02159 1.03221 1.03322 1.04036 1.05466 1.07648 1.08209 1.09307 1.09897 1.10982 1.11439 1.12056 1.12256 1.12615 1.13383 1.15285 1.16515 1.17147 1.19129 1.19410 1.20171 1.21846 1.23496 1.23565 1.25064 1.26494 1.27696 1.30530 1.31704 1.32952 1.33445 1.34659 1.37389 1.40651 1.45620 1.48395 1.48996 1.50129 1.51196 1.56935 1.67184 1.70601 1.81429 1.82225 22.27655 22.28384 22.30406 22.41266 22.49545 22.52214 22.52962 22.54110 22.54258 22.55566 22.55651 22.59703 22.60373 22.60939 22.63184 22.64006 22.64280 22.65022 22.66054 22.67649 22.67981 22.71057 22.76563 22.78863 22.79080 22.84429 31.48988 31.56464 41.53731 41.55009 41.55437 41.57074</array>
                     <matrix cols="376"
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                                 z3="-0.487276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.209953"
                                 y3="-2.796626"
                                 z3="0.139147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.593677"
                                 y3="6.189776"
                                 z3="0.222498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.764145"
                                 y3="5.909515"
                                 z3="-0.347887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.688287"
                                 y3="6.752679"
                                 z3="0.005019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.012862"
                                 y3="-3.688736"
                                 z3="-0.62006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.441607"
                                 y3="-2.643985"
                                 z3="1.531129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.040568"
                                 y3="-4.422528"
                                 z3="0.005921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.475775"
                                 y3="-3.386213"
                                 z3="2.141221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.279488"
                                 y3="-4.275786"
                                 z3="1.392258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.264249"
                                 y3="1.066022"
                                 z3="-1.829585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.217279"
                                 y3="0.002694"
                                 z3="-2.795023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.062562"
                                 y3="0.0436"
                                 z3="0.262916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.545903"
                                 y3="-3.132843"
                                 z3="-1.709321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.247918"
                                 y3="-2.286527"
                                 z3="-2.559689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.884956"
                                 y3="1.716307"
                                 z3="-0.011733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.457347"
                                 y3="1.932015"
                                 z3="-1.760507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.139048"
                                 y3="1.096188"
                                 z3="0.050096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.522635"
                                 y3="-2.892459"
                                 z3="-1.116262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.22172"
                                 y3="-2.295496"
                                 z3="-3.465474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.886657"
                                 y3="-1.474124"
                                 z3="-4.319548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.904651"
                                 y3="-3.259616"
                                 z3="-4.202379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.405166"
                                 y3="-2.654915"
                                 z3="0.490089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.016282"
                                 y3="1.487013"
                                 z3="2.919237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.982938"
                                 y3="2.220749"
                                 z3="1.617871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.203646"
                                 y3="2.365878"
                                 z3="1.599786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.102356"
                                 y3="0.335136"
                                 z3="2.670818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.085804"
                                 y3="-2.276589"
                                 z3="-1.55634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.782017"
                                 y3="4.351501"
                                 z3="0.251522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.425177"
                                 y3="3.878461"
                                 z3="-0.757538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.436545"
                                 y3="6.833172"
                                 z3="0.497894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.760514"
                                 y3="6.333365"
                                 z3="-0.515994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.84323"
                                 y3="7.831236"
                                 z3="0.111143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.833547"
                                 y3="-3.80736"
                                 z3="-1.696508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.820829"
                                 y3="-1.959941"
                                 z3="2.113152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.653406"
                                 y3="-5.107791"
                                 z3="-0.58976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.650788"
                                 y3="-3.265952"
                                 z3="3.216071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.077388"
                                 y3="-4.846118"
                                 z3="1.878941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 28 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.28919999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H28N2O4/c1-3-28(23-15-14-21(18-29)20(2)16-23)17-25(19-31-24-12-8-5-9-13-24)32-26(30)27-22-10-6-4-7-11-22/h4-16,18,25,27H,3,17,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,9,32,27,30,31,25,26,28,29,22,23,17,13,12,7,21,11,15,16,24,10,20,8,19,6,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.3,24.3,26.3,29.1,30.1/rA:60OOO1O1NNCCCC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s5;s5;s2s8;s10;s10;s9;s12;s15;s13s16;s15;s1s3s6;s2;s4s16;s20;s20;s6;s22;s23;s25s26;s24;s24;s28;s29;s30s31;s7;s7;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s21;s6;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1172924 0.0761365 0.0541016</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= 344 344 346 347 349 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 30876 NPrTT= 157836 LenC2= 23501 LenP2D= 68454.</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= 376 RedAO= T EigKep= 4.01D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 345 346 346 346 346 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.48905466883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.47190246878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017152200053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.86818816516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396285696377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.94128561978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073097454620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.08529908918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144013469408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.08945305436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004153965179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09051360811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001060553747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09070692286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193314748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09074062167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033698814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09048895238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000251669293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09054404892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055096540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09053838682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005662096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09054467164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006284813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09054489320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09054489578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09054489614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09054489622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.09054489622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1416.09054490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.411274101119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.391298272035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.518406414153e+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=      447310 IEndB=      447310 NGot=   939524096 MDV=   939235179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235179 LenY=   939093362</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">2.42225475e+00 5.48717808e-01 -2.31198320e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001674616 -0.021817530 -0.036470110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034901794 -0.005392396 -0.000830241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000658727 0.020634588 0.041720370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023525110 -0.040576660 0.020550897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011240429 -0.011438921 0.010834444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056200 -0.004822774 -0.010345293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009623676 -0.006407879 -0.008848695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019803814 0.028419068 0.013310392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012928060 0.004979946 -0.008079504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027201128 -0.000168259 -0.023515384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009661124 -0.010279167 -0.009722547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005273225 0.011961092 0.010097925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019676916 -0.019302905 0.005791995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007822877 -0.007534788 -0.008108311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010019737 0.015799987 -0.007956052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016345342 -0.002254577 0.007089272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010578401 -0.011553100 -0.010443272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002606031 0.007343099 0.004946184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017910504 -0.022414341 -0.013363228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008218564 0.002331096 -0.000366193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013761504 0.023729802 -0.006031986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017651462 0.004620797 0.003298703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020720585 0.002639230 -0.003757108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028832464 0.012148547 -0.000438212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005352636 0.005080097 0.002074835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007259244 0.002672386 -0.000172801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008777577 0.012537649 0.005618378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008959887 -0.010837515 -0.013602640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010377627 0.008781657 0.029913056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005787064 -0.005354030 -0.005635334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003657736 -0.000059309 0.003461978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014686326 -0.004077225 0.007802118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280213 0.006402233 0.006969265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002568446 -0.002565032 -0.005648164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443848 0.002371879 0.006297800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005261181 -0.001439048 0.006520673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006413630 0.002841577 0.002025694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003034254 0.000010725 0.006636464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004354696 -0.003222843 -0.008906682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004604366 0.003061809 -0.001232679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004420755 -0.002323027 -0.005710520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006266245 0.000256584 0.001252642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001959368 0.005172941 -0.002805379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000398566 -0.005966845 -0.005983494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004582862 -0.002357234 0.003837910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003476823 0.001530447 0.006252626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006949177 0.004628397 0.002133114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003787735 0.002941449 -0.002107737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003213136 0.010710729 0.001018424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003926164 0.000375505 -0.004420255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005522953 -0.003354932 -0.000506617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444421 -0.006016988 -0.002859656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003958275 0.003816925 0.002910632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006269415 0.000211431 -0.000898678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002906978 0.005148587 0.002516368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002833328 -0.001801449 -0.006645789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010777133 0.003316074 -0.004122457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702597 -0.003553871 -0.003459777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376818 0.002346162 0.005614015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005769702 -0.001929849 0.002498619</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041720370</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010981307</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">-1416.13514501348</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518102301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036009533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518044046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000582555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518128296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000842503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518130585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518132086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518132157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518132155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518132159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1416.13518132</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">1.409087753733e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.269096509801e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.458597303106e+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=      447310 IEndB=      447310 NGot=   939524096 MDV=   939235179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235179 LenY=   939093362</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="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="376">-18.822058 -18.808130 -18.770192 -18.730822 -14.064654 -14.035118 -10.068138 -9.982292 -9.975832 -9.973021 -9.970592 -9.956435 -9.955896 -9.951407 -9.945048 -9.922631 -9.921099 -9.920097 -9.917496 -9.916580 -9.916315 -9.916263 -9.913131 -9.913018 -9.911790 -9.909588 -9.902059 -9.900697 -9.899525 -9.897044 -9.896097 -9.892804 -1.028543 -0.983374 -0.949479 -0.918075 -0.891390 -0.881269 -0.786129 -0.782951 -0.775002 -0.743515 -0.708269 -0.701421 -0.695385 -0.688657 -0.686908 -0.683063 -0.664939 -0.638275 -0.623513 -0.612566 -0.590861 -0.580755 -0.569136 -0.557462 -0.548564 -0.541453 -0.532442 -0.525248 -0.517262 -0.499232 -0.496109 -0.486699 -0.481784 -0.456571 -0.451736 -0.448446 -0.438608 -0.435830 -0.421900 -0.419802 -0.413768 -0.410510 -0.407112 -0.404368 -0.400433 -0.398682 -0.395030 -0.386923 -0.384936 -0.381309 -0.378481 -0.375256 -0.368686 -0.363806 -0.354961 -0.348572 -0.346726 -0.344616 -0.341268 -0.337647 -0.333606 -0.331129 -0.330513 -0.326259 -0.323163 -0.317831 -0.316543 -0.315750 -0.308879 -0.298901 -0.290958 -0.289730 -0.286277 -0.273032 -0.250977 -0.246527 -0.237909 -0.236103 -0.220216 -0.209953 -0.205704 -0.178901 -0.175066 -0.075014 -0.058056 -0.049265 -0.047534 -0.035554 -0.032973 -0.009056 0.007558 0.016048 0.043654 0.057755 0.066639 0.069271 0.072164 0.080878 0.087077 0.092383 0.093698 0.093885 0.098022 0.102419 0.107212 0.114035 0.117877 0.121390 0.122438 0.124850 0.125141 0.130557 0.131122 0.133979 0.138573 0.141248 0.145765 0.147199 0.149962 0.151818 0.155942 0.158829 0.161043 0.167345 0.172183 0.174738 0.179810 0.182619 0.185830 0.197058 0.199172 0.202703 0.204143 0.212176 0.213137 0.215216 0.216830 0.226031 0.239360 0.244503 0.247777 0.249210 0.250016 0.252626 0.255701 0.258369 0.264003 0.268619 0.272817 0.273907 0.276873 0.277491 0.283801 0.286713 0.290767 0.296750 0.300736 0.308162 0.311397 0.316232 0.320383 0.322027 0.324235 0.328328 0.329966 0.334035 0.338318 0.346874 0.348062 0.351098 0.355425 0.360019 0.361232 0.364765 0.367331 0.370045 0.373720 0.377000 0.379726 0.384819 0.387564 0.388112 0.389316 0.393393 0.395275 0.400376 0.401906 0.402693 0.405794 0.410451 0.413853 0.419950 0.421305 0.425428 0.428952 0.430102 0.439176 0.444368 0.451238 0.456575 0.459923 0.464426 0.467459 0.469812 0.473821 0.480560 0.483221 0.488415 0.493541 0.499594 0.510570 0.516356 0.527024 0.540246 0.550451 0.572541 0.573948 0.580665 0.581222 0.594372 0.602405 0.605806 0.610719 0.615485 0.619329 0.630911 0.634506 0.637966 0.649070 0.651887 0.654138 0.661733 0.665394 0.696339 0.697907 0.714392 0.732392 0.736836 0.742757 0.747874 0.764847 0.776664 0.793803 0.814765 0.820953 0.824545 0.837609 0.853891 0.860101 0.872725 0.875942 0.889284 0.894261 0.901426 0.902060 0.909901 0.917113 0.924527 0.935529 0.945218 0.948973 0.958247 0.960747 0.971400 0.983750 0.995836 0.999670 1.005332 1.012659 1.018388 1.027274 1.043748 1.057930 1.072594 1.075038 1.088553 1.092518 1.099969 1.113798 1.120718 1.126572 1.128447 1.134230 1.145194 1.148786 1.163031 1.175200 1.180839 1.206120 1.218272 1.223853 1.231791 1.255222 1.267544 1.284796 1.288997 1.306479 1.322826 1.341213 1.342571 1.391314 1.427441 1.446201 1.473967 1.475546 1.485874 1.502329 1.573350 1.694555 1.706199 1.757493 1.812842 22.268294 22.282397 22.301129 22.376970 22.477524 22.515010 22.520959 22.532202 22.537847 22.544981 22.546193 22.588025 22.591597 22.598273 22.620503 22.621207 22.622347 22.641059 22.647099 22.662021 22.667071 22.691640 22.758799 22.759175 22.764624 22.816184 31.478074 31.551220 41.517252 41.526836 41.555022 41.564138</array>
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                  </module>
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               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Sep  7 22:50:32 2017</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        y3="7.8312356"
                        z3="0.11114307"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.83354673"
                        y3="-3.80736011"
                        z3="-1.69650789"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.82082946"
                        y3="-1.95994127"
                        z3="2.1131519"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.65340618"
                        y3="-5.10779135"
                        z3="-0.58976002"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.65078778"
                        y3="-3.265952"
                        z3="3.21607055"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.07738774"
                        y3="-4.84611813"
                        z3="1.87894097"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.28919999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H28N2O4/c1-3-28(23-15-14-21(18-29)20(2)16-23)17-25(19-31-24-12-8-5-9-13-24)32-26(30)27-22-10-6-4-7-11-22/h4-16,18,25,27H,3,17,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,9,32,27,30,31,25,26,28,29,22,23,17,13,12,7,21,11,15,16,24,10,20,8,19,6,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.3,24.3,26.3,29.1,30.1/rA:60OOO1O1NNCCCC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s5;s5;s2s8;s10;s10;s9;s12;s15;s13s16;s15;s1s3s6;s2;s4s16;s20;s20;s6;s22;s23;s25s26;s24;s24;s28;s29;s30s31;s7;s7;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s21;s6;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169403</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Sep-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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H28N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.48413"
                        y3="-0.71078"
                        z3="-1.11611"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.01668"
                        y3="2.59576"
                        z3="-0.37807"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.20674"
                        y3="-0.7401"
                        z3="1.13383"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.86559"
                        y3="-1.52957"
                        z3="2.23296"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.58315"
                        y3="-1.01887"
                        z3="-1.56241"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.18778"
                        y3="-2.08753"
                        z3="-0.55682"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68954"
                        y3="0.12331"
                        z3="-1.80309"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4287"
                        y3="0.27571"
                        z3="-0.75239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32981"
                        y3="-2.25215"
                        z3="-2.34078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6606"
                        y3="-0.91158"
                        z3="-0.6772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06555"
                        y3="1.67604"
                        z3="-0.75424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.84952"
                        y3="0.26727"
                        z3="0.11857"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61106"
                        y3="-1.97676"
                        z3="-0.52561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.13553"
                        y3="-2.32452"
                        z3="-3.65903"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.92185"
                        y3="0.40046"
                        z3="1.02056"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.86087"
                        y3="-0.67471"
                        z3="1.15831"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.67331"
                        y3="-1.84745"
                        z3="0.37161"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.03974"
                        y3="1.68419"
                        z3="1.83167"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.30648"
                        y3="-1.15626"
                        z3="-0.0453"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.28958"
                        y3="3.96769"
                        z3="-0.26683"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.00666"
                        y3="-0.60723"
                        z3="2.07886"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.79779"
                        y3="4.80242"
                        z3="0.08837"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.5767"
                        y3="4.51396"
                        z3="-0.48728"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.20995"
                        y3="-2.79663"
                        z3="0.13915"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.59368"
                        y3="6.18978"
                        z3="0.2225"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.76415"
                        y3="5.90952"
                        z3="-0.34789"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.68829"
                        y3="6.75268"
                        z3="0.00502"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.01286"
                        y3="-3.68874"
                        z3="-0.62006"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.44161"
                        y3="-2.64399"
                        z3="1.53113"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.04057"
                        y3="-4.42253"
                        z3="0.00592"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.47578"
                        y3="-3.38621"
                        z3="2.14122"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.27949"
                        y3="-4.27579"
                        z3="1.39226"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.26425"
                        y3="1.06602"
                        z3="-1.82959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.21728"
                        y3="0.00269"
                        z3="-2.79502"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.06256"
                        y3="0.0436"
                        z3="0.26292"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5459"
                        y3="-3.13284"
                        z3="-1.70932"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.24792"
                        y3="-2.28653"
                        z3="-2.55969"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.88496"
                        y3="1.71631"
                        z3="-0.01173"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.45735"
                        y3="1.93202"
                        z3="-1.76051"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.13905"
                        y3="1.09619"
                        z3="0.0501"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.52264"
                        y3="-2.89246"
                        z3="-1.11626"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.22172"
                        y3="-2.2955"
                        z3="-3.46547"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.88666"
                        y3="-1.47412"
                        z3="-4.31955"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.90465"
                        y3="-3.25962"
                        z3="-4.20238"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.40517"
                        y3="-2.65492"
                        z3="0.49009"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.01628"
                        y3="1.48701"
                        z3="2.91924"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.98294"
                        y3="2.22075"
                        z3="1.61787"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.20365"
                        y3="2.36588"
                        z3="1.59979"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.10236"
                        y3="0.33514"
                        z3="2.67082"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.0858"
                        y3="-2.27659"
                        z3="-1.55634"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.78202"
                        y3="4.3515"
                        z3="0.25152"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.42518"
                        y3="3.87846"
                        z3="-0.75754"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.43655"
                        y3="6.83317"
                        z3="0.49789"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.76051"
                        y3="6.33337"
                        z3="-0.51599"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.84323"
                        y3="7.83124"
                        z3="0.11114"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.83355"
                        y3="-3.80736"
                        z3="-1.69651"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.82083"
                        y3="-1.95994"
                        z3="2.11315"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.65341"
                        y3="-5.10779"
                        z3="-0.58976"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.65079"
                        y3="-3.26595"
                        z3="3.21607"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.07739"
                        y3="-4.84612"
                        z3="1.87894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <formula concise="C 26 H 28 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.28919999999965</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/C26H28N2O4/c1-3-28(23-15-14-21(18-29)20(2)16-23)17-25(19-31-24-12-8-5-9-13-24)32-26(30)27-22-10-6-4-7-11-22/h4-16,18,25,27H,3,17,19H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,9,32,27,30,31,25,26,28,29,22,23,17,13,12,7,21,11,15,16,24,10,20,8,19,6,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.3,24.3,26.3,29.1,30.1/rA:60OOO1O1NNCCCC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s5;s5;s2s8;s10;s10;s9;s12;s15;s13s16;s15;s1s3s6;s2;s4s16;s20;s20;s6;s22;s23;s25s26;s24;s24;s28;s29;s30s31;s7;s7;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s21;s6;s22;s23;s25;s26;s27;s28;s29;s30;s31;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-21411.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=000169403-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000169403</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000224 0.000056 0.085144 0.022380</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">-1.761210e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2985.2762393635</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H28N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.696029"
                                 y3="0.09783"
                                 z3="1.026262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.173961"
                                 y3="2.324277"
                                 z3="0.293823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.303853"
                                 y3="0.34981"
                                 z3="-1.243609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.40623"
                                 y3="-4.551244"
                                 z3="-2.063811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.874679"
                                 y3="-1.575933"
                                 z3="1.566941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.830221"
                                 y3="-0.353885"
                                 z3="0.433103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.602682"
                                 y3="-0.145245"
                                 z3="1.767435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.297544"
                                 y3="0.479043"
                                 z3="0.682307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.065658"
                                 y3="-2.535164"
                                 z3="2.352047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.898673"
                                 y3="-1.997809"
                                 z3="0.712847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.217819"
                                 y3="2.014952"
                                 z3="0.648636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.625813"
                                 y3="-1.057674"
                                 z3="-0.090919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.254707"
                                 y3="-3.384154"
                                 z3="0.602169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.719842"
                                 y3="-2.938177"
                                 z3="3.694373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.657537"
                                 y3="-1.45462"
                                 z3="-0.962237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.998531"
                                 y3="-2.844228"
                                 z3="-1.0593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.275603"
                                 y3="-3.779787"
                                 z3="-0.264633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.370271"
                                 y3="-0.389089"
                                 z3="-1.784688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.608603"
                                 y3="0.054857"
                                 z3="-0.063091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.536327"
                                 y3="3.680153"
                                 z3="0.15726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.06558"
                                 y3="-3.333732"
                                 z3="-1.946211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.893085"
                                 y3="3.912187"
                                 z3="-0.17543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.64112"
                                 y3="4.762483"
                                 z3="0.332943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.049344"
                                 y3="-0.529834"
                                 z3="-0.284392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.353679"
                                 y3="5.234206"
                                 z3="-0.332026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.120394"
                                 y3="6.083982"
                                 z3="0.171491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.470772"
                                 y3="6.328851"
                                 z3="-0.159353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.188521"
                                 y3="-0.933886"
                                 z3="0.461219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.155593"
                                 y3="-0.321462"
                                 z3="-1.684346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.425389"
                                 y3="-1.127517"
                                 z3="-0.186196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.402412"
                                 y3="-0.519223"
                                 z3="-2.315971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.540921"
                                 y3="-0.920902"
                                 z3="-1.580653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.546281"
                                 y3="0.427712"
                                 z3="1.799755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.107374"
                                 y3="-0.011036"
                                 z3="2.74629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.058359"
                                 y3="0.080025"
                                 z3="-0.318872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.135002"
                                 y3="-3.431525"
                                 z3="1.73778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.9148"
                                 y3="-2.06265"
                                 z3="2.539177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.910928"
                                 y3="2.409699"
                                 z3="-0.118264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.468591"
                                 y3="2.446742"
                                 z3="1.639734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.375659"
                                 y3="0.006552"
                                 z3="-0.053389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.742213"
                                 y3="-4.141921"
                                 z3="1.200776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.701124"
                                 y3="-3.416803"
                                 z3="3.532776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.876858"
                                 y3="-2.052919"
                                 z3="4.337075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.072985"
                                 y3="-3.648766"
                                 z3="4.241708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.555654"
                                 y3="-4.836018"
                                 z3="-0.351763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.28132"
                                 y3="-0.579615"
                                 z3="-2.870051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.449905"
                                 y3="-0.341606"
                                 z3="-1.549405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.937428"
                                 y3="0.606212"
                                 z3="-1.585806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.596833"
                                 y3="-2.555672"
                                 z3="-2.546226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.847635"
                                 y3="-0.544415"
                                 z3="1.437382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.56222"
                                 y3="3.055222"
                                 z3="-0.303966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.410118"
                                 y3="4.595319"
                                 z3="0.58546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.403686"
                                 y3="5.410832"
                                 z3="-0.589934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.427914"
                                 y3="6.922626"
                                 z3="0.304936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.832204"
                                 y3="7.354851"
                                 z3="-0.282829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.106473"
                                 y3="-1.095621"
                                 z3="1.543844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.277555"
                                 y3="-0.014004"
                                 z3="-2.255792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.297228"
                                 y3="-1.439379"
                                 z3="0.399151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.479923"
                                 y3="-0.357975"
                                 z3="-3.39689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.501485"
                                 y3="-1.071805"
                                 z3="-2.083969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 28 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.28919999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H28N2O4/c1-3-28(23-15-14-21(18-29)20(2)16-23)17-25(19-31-24-12-8-5-9-13-24)32-26(30)27-22-10-6-4-7-11-22/h4-16,18,25,27H,3,17,19H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,9,32,27,30,31,25,26,28,29,22,23,17,13,12,7,21,11,15,16,24,10,20,8,19,6,5,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.3,24.3,26.3,29.1,30.1/rA:60OOO1O1NNCCCC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s5;s5;s2s8;s10;s10;s9;s12;s15;s13s16;s15;s1s3s6;s2;s4s16;s20;s20;s6;s22;s23;s25s26;s24;s24;s28;s29;s30s31;s7;s7;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s21;s6;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1172924 0.0761366 0.0541016</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= 30876 NPrTT= 157836 LenC2= 23501 LenP2D= 68454.</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= 376 RedAO= T EigKep= 4.01D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 346 346 346 347 347 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56122347546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.89031580165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670907673810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1413.30926494429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.581050857356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.92504651168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.615781567384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.10533430725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180287795572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.12270705220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017372744954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13457642032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011869368114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13533300534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000756585023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13544623689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113231546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13547984901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033612127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13550051341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020664400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13551696173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016448319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13518941618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000327545553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13523596741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046551228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13522011121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015856194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13523815878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018047568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13523897843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000819651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13523899493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13523899548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13523899554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.13523899561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</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">-1416.13523900</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">1.409087391614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.269095740111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.458596870137e+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=      447934 IEndB=      447934 NGot=   939524096 MDV=   939234555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939234555 LenY=   939092738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523116 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 810000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 9.23D+02 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 2.57D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 9.76D-01 7.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 3.29D-04 1.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 6.23D-08 2.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 8.36D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 2.68D-15 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 883 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 332.01 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">412.233 3.541 321.943 -58.622 -0.863 261.861</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">727.866 -30.464 565.147 -179.091 17.574 529.806</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">PT11384.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Sep  7 23:38:21 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.82205 -18.80813 -18.77019 -18.73082 -14.06465 -14.03515 -10.06814 -9.98230 -9.97584 -9.97303 -9.97058 -9.95645 -9.95590 -9.95142 -9.94506 -9.92262 -9.92111 -9.92009 -9.91750 -9.91659 -9.91631 -9.91627 -9.91312 -9.91302 -9.91178 -9.90959 -9.90207 -9.90071 -9.89953 -9.89706 -9.89610 -9.89280 -1.02855 -0.98338 -0.94948 -0.91807 -0.89139 -0.88129 -0.78613 -0.78295 -0.77502 -0.74352 -0.70827 -0.70143 -0.69538 -0.68865 -0.68691 -0.68306 -0.66494 -0.63828 -0.62351 -0.61257 -0.59087 -0.58075 -0.56914 -0.55746 -0.54857 -0.54146 -0.53244 -0.52525 -0.51726 -0.49924 -0.49611 -0.48670 -0.48180 -0.45658 -0.45173 -0.44845 -0.43861 -0.43583 -0.42190 -0.41981 -0.41377 -0.41051 -0.40711 -0.40437 -0.40043 -0.39868 -0.39503 -0.38692 -0.38493 -0.38131 -0.37848 -0.37526 -0.36869 -0.36381 -0.35496 -0.34857 -0.34673 -0.34462 -0.34127 -0.33765 -0.33361 -0.33113 -0.33051 -0.32626 -0.32316 -0.31783 -0.31654 -0.31575 -0.30888 -0.29890 -0.29096 -0.28973 -0.28628 -0.27303 -0.25098 -0.24653 -0.23790 -0.23610 -0.22022 -0.20995 -0.20570 -0.17890 -0.17507</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.07502 -0.05805 -0.04926 -0.04753 -0.03556 -0.03297 -0.00906 0.00755 0.01605 0.04365 0.05775 0.06663 0.06926 0.07215 0.08087 0.08709 0.09238 0.09369 0.09388 0.09797 0.10241 0.10721 0.11403 0.11787 0.12138 0.12245 0.12484 0.12514 0.13056 0.13112 0.13397 0.13857 0.14124 0.14576 0.14720 0.14995 0.15182 0.15593 0.15882 0.16105 0.16734 0.17217 0.17473 0.17980 0.18262 0.18582 0.19706 0.19916 0.20270 0.20413 0.21219 0.21315 0.21520 0.21684 0.22602 0.23936 0.24450 0.24777 0.24920 0.25001 0.25263 0.25570 0.25836 0.26404 0.26863 0.27282 0.27391 0.27690 0.27749 0.28380 0.28672 0.29078 0.29676 0.30072 0.30819 0.31137 0.31627 0.32038 0.32202 0.32424 0.32832 0.32995 0.33403 0.33831 0.34688 0.34804 0.35110 0.35543 0.36003 0.36123 0.36477 0.36731 0.37002 0.37371 0.37698 0.37971 0.38480 0.38762 0.38811 0.38931 0.39340 0.39527 0.40036 0.40186 0.40268 0.40577 0.41041 0.41384 0.41996 0.42129 0.42541 0.42896 0.43008 0.43917 0.44434 0.45123 0.45657 0.45990 0.46444 0.46749 0.46981 0.47381 0.48055 0.48323 0.48841 0.49354 0.49961 0.51058 0.51635 0.52701 0.54023 0.55042 0.57255 0.57393 0.58064 0.58120 0.59436 0.60239 0.60579 0.61070 0.61545 0.61931 0.63090 0.63447 0.63793 0.64908 0.65188 0.65413 0.66170 0.66536 0.69635 0.69792 0.71440 0.73237 0.73682 0.74270 0.74788 0.76484 0.77665 0.79379 0.81475 0.82095 0.82455 0.83754 0.85386 0.86008 0.87272 0.87594 0.88928 0.89426 0.90143 0.90207 0.90988 0.91709 0.92451 0.93552 0.94523 0.94897 0.95824 0.96073 0.97140 0.98375 0.99584 0.99965 1.00534 1.01263 1.01839 1.02728 1.04373 1.05794 1.07260 1.07503 1.08860 1.09253 1.09998 1.11378 1.12074 1.12657 1.12844 1.13422 1.14518 1.14877 1.16304 1.17522 1.18086 1.20611 1.21827 1.22385 1.23181 1.25519 1.26758 1.28482 1.28903 1.30648 1.32282 1.34121 1.34257 1.39132 1.42744 1.44618 1.47397 1.47554 1.48585 1.50228 1.57332 1.69456 1.70621 1.75748 1.81286 22.26829 22.28240 22.30112 22.37697 22.47751 22.51500 22.52096 22.53221 22.53784 22.54498 22.54620 22.58801 22.59159 22.59826 22.62051 22.62120 22.62234 22.64106 22.64709 22.66203 22.66707 22.69163 22.75881 22.75917 22.76462 22.81618 31.47808 31.55119 41.51725 41.52684 41.55502 41.56414</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.347195 -0.300171 -0.257865 -0.239602 -0.137695 -0.462386 -0.529375 0.011650 -0.389768 0.460676 -0.335615 -0.579855 -0.388772 -0.665136 0.358010 0.239411 -0.393084 -0.842183 0.251447 0.387993 -0.251369 -0.375886 -0.342059 0.485696 -0.197694 -0.223171 -0.252609 -0.447019 -0.354303 -0.194698 -0.210530 -0.254002 0.270568 0.240199 0.289383 0.226745 0.233414 0.257813 0.209496 0.269625 0.231988 0.243609 0.217816 0.216983 0.267657 0.237910 0.234237 0.232014 0.177505 0.327212 0.241233 0.250340 0.230673 0.226472 0.230946 0.222547 0.299855 0.229076 0.229925 0.231917</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 N N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.347195 -0.300171 -0.257865 -0.239602 -0.137695 -0.135175 -0.018608 0.301033 0.070391 0.460676 0.131694 -0.310230 -0.156784 0.013272 0.358010 0.239411 -0.125427 -0.138022 0.251447 0.387993 -0.073865 -0.134653 -0.091719 0.485696 0.032979 0.003302 -0.021663 -0.224472 -0.054448 0.034379 0.019396 -0.022085</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.51217576e+00 1.82306405e+00 2.16772522e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.12232845e+02 3.54114274e+00 3.21942784e+02 -5.86221355e+01 -8.63308429e-01 2.61861097e+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">-4.1220 0.0002 0.0004 0.0006 1.3325 2.8184 10.3265 16.7973 21.4693</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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      </module>
   </module>
</module>
