<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273808</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.31698"
                        y3="-2.83705"
                        z3="1.35105"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.22385"
                        y3="1.19346"
                        z3="1.47198"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.64753"
                        y3="1.45175"
                        z3="1.84153"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.17065"
                        y3="-1.91208"
                        z3="0.86709"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.11239"
                        y3="-0.49555"
                        z3="0.23327"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.00491"
                        y3="-2.80592"
                        z3="0.43363"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.62294"
                        y3="-3.06097"
                        z3="-0.95163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.91251"
                        y3="-3.23431"
                        z3="-1.03579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41588"
                        y3="-3.9356"
                        z3="-1.33941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47508"
                        y3="-2.62823"
                        z3="0.50466"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.30725"
                        y3="0.34636"
                        z3="0.56157"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.13906"
                        y3="0.21181"
                        z3="0.6549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9412"
                        y3="-3.7962"
                        z3="-1.17923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.61301"
                        y3="1.59307"
                        z3="-0.10648"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.36195"
                        y3="0.28633"
                        z3="-0.11202"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.29426"
                        y3="0.13421"
                        z3="1.5116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.33794"
                        y3="0.92622"
                        z3="1.8265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8236"
                        y3="2.09941"
                        z3="0.47614"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.28979"
                        y3="1.0740"
                        z3="0.65176"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.98316"
                        y3="2.33242"
                        z3="-1.12462"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.76901"
                        y3="-0.22823"
                        z3="-1.35689"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.41005"
                        y3="3.30808"
                        z3="0.04926"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.59295"
                        y3="1.35029"
                        z3="0.18938"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.56159"
                        y3="3.51947"
                        z3="-1.54113"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.04818"
                        y3="0.04602"
                        z3="-1.80848"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.76478"
                        y3="3.99994"
                        z3="-0.96055"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.95057"
                        y3="0.82948"
                        z3="-1.04118"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.13391"
                        y3="-1.79451"
                        z3="1.97988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.08618"
                        y3="-0.61874"
                        z3="-0.88587"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.96196"
                        y3="-2.27327"
                        z3="0.61088"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.03562"
                        y3="-3.70179"
                        z3="1.08481"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.61644"
                        y3="-2.12966"
                        z3="-1.57616"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.03949"
                        y3="-2.34806"
                        z3="-1.69301"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.75577"
                        y3="-3.90906"
                        z3="-1.27947"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.46605"
                        y3="-4.90151"
                        z3="-0.79904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.47552"
                        y3="-4.19022"
                        z3="-2.41445"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.00592"
                        y3="-4.70789"
                        z3="-0.57134"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.07195"
                        y3="-4.07714"
                        z3="-2.2285"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.79517"
                        y3="-3.17046"
                        z3="-0.88609"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.41929"
                        y3="-0.69429"
                        z3="2.19587"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.64765"
                        y3="1.10532"
                        z3="2.63285"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.05138"
                        y3="1.25985"
                        z3="2.02979"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.0356"
                        y3="2.02765"
                        z3="2.56107"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.05325"
                        y3="1.96902"
                        z3="-1.55882"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.07858"
                        y3="-0.8385"
                        z3="-1.94022"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.32689"
                        y3="3.67308"
                        z3="0.49771"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.27923"
                        y3="1.94794"
                        z3="0.77894"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.0928"
                        y3="4.10759"
                        z3="-2.32699"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.38309"
                        y3="-0.33976"
                        z3="-2.76882"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.17985"
                        y3="4.93837"
                        z3="-1.32566"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.94594"
                        y3="1.01775"
                        z3="-1.44163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <formula concise="C24H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.26959999999974</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/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,24,25,26,27,8,9,20,21,6,22,23,16,17,7,14,15,4,11,12,18,19,5,10,2,3,1/E:(2,3)(4,5)(8,9)(11,12)(13,14)(16,17)(19,20)(21,22)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:51O1NNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s7s8;s1s4s7;s5;s5;s7;s11;s12;s2s11;s3s12;s2s14;s3s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s6;s6;s7;s8;s8;s9;s9;s13;s13;s13;s16;s17;s2;s3;s20;s21;s22;s23;s24;s25;s26;s27;/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-20413.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=000273808.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273808</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 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="51">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 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="51">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 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">10 16 18 42 17 19 43 5 6 10 28 11 12 29 8 30 31 9 10 13 32 9 33 34 35 36 14 16 15 17 37 38 39 18 20 19 21 40 41 22 23 24 44 25 45 26 46 27 47 26 48 27 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.2119 1.4099 1.4045 1.0002 1.4112 1.4038 1.0 1.553 1.5391 1.5316 1.1196 1.4981 1.4981 1.1262 1.5334 1.1095 1.108 1.5402 1.5264 1.5265 1.1213 1.5325 1.1106 1.1071 1.1079 1.1064 1.4471 1.3863 1.4454 1.3866 1.0977 1.0941 1.0985 1.4357 1.4071 1.4369 1.4072 1.0818 1.0765 1.4096 1.4101 1.3846 1.0887 1.384 1.0906 1.3837 1.0839 1.3833 1.0843 1.4197 1.0878 1.4202 1.0878 1.0891 1.0893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">16 16 18 17 17 19 5 5 5 6 6 10 4 4 4 11 11 12 4 4 4 8 8 30 9 9 9 10 10 13 6 6 6 9 9 33 7 7 7 8 8 35 1 1 4 5 5 14 5 5 15 7 7 7 37 37 38 11 11 18 12 12 19 2 2 11 3 3 12 2 2 14 3 3 15 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">18 42 42 19 43 43 6 10 28 10 28 28 11 12 29 12 29 29 8 30 31 30 31 31 10 13 32 13 32 32 9 33 34 33 34 34 8 35 36 35 36 36 4 7 7 14 16 16 15 17 17 37 38 39 38 39 39 18 20 20 19 21 21 11 40 40 12 41 41 14 22 22 15 23 23 24 44 44 25 45 45 26 46 46 27 47 47 26 48 48 27 49 49 24 50 50 25 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">108.4604 125.4315 126.0432 108.381 125.6098 125.9618 112.7143 111.2161 107.9774 108.1992 108.4114 108.1952 113.1566 110.3142 107.8587 109.8308 107.3261 108.1734 112.7129 109.575 108.98 109.8269 109.8149 105.6867 108.9824 111.4528 109.0776 111.2512 107.1779 108.7835 111.7116 109.7094 109.5909 110.3048 109.7369 105.6047 111.6887 109.6805 109.4553 109.9727 110.154 105.7142 120.461 123.378 116.1568 123.4716 129.2018 107.3243 125.5757 126.9353 107.4825 111.6162 111.7086 110.9279 108.1069 106.2296 108.0164 107.1369 133.7991 119.0616 107.0109 134.0496 118.9395 109.5853 121.1291 129.2703 109.5106 121.6786 128.8059 107.4893 130.4843 122.025 107.6122 130.3903 121.997 118.7585 119.7039 121.5345 118.9188 119.6475 121.4316 117.1108 121.02 121.8693 117.1846 120.9728 121.8425 121.4112 120.0531 118.5354 121.3526 120.1566 118.4908 121.6286 119.8501 118.5212 121.6067 119.8813 118.512</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">18 18 42 42 16 16 42 42 19 19 43 43 17 17 43 43 6 6 6 10 10 10 28 28 28 5 5 5 10 10 10 28 28 28 5 5 6 6 28 28 4 4 12 12 29 29 4 4 11 11 29 29 4 4 4 30 30 30 31 31 31 10 10 10 13 13 13 32 32 32 9 9 13 13 32 32 9 9 9 10 10 10 32 32 32 6 6 6 33 33 33 34 34 34 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 11 11 20 20 11 11 18 18 12 12 21 21 12 12 19 19 2 2 14 14 3 3 15 15 14 14 44 44 15 15 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">11 40 11 40 14 22 14 22 12 41 12 41 15 23 15 23 11 12 29 11 12 29 11 12 29 8 30 31 8 30 31 8 30 31 1 7 1 7 1 7 14 16 14 16 14 16 15 17 15 17 15 17 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 1 4 1 4 1 4 37 38 39 37 38 39 37 38 39 7 35 36 7 35 36 7 35 36 18 20 18 20 2 40 2 40 19 21 19 21 3 41 3 41 2 22 2 22 24 44 24 44 3 23 3 23 25 45 25 45 26 46 26 46 27 47 27 47 26 48 26 48 27 49 27 49 24 50 24 50 25 51 25 51 22 50 22 50 23 51 23 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-0.0608 178.6447 -177.2733 1.4322 0.4251 179.9999 177.616 -2.8092 -0.5075 178.7548 -178.1216 1.1407 0.5426 -179.701 178.1461 -2.0975 -175.4532 61.0579 -56.8914 -53.7379 -177.2268 64.8239 64.8244 -58.6645 -176.6138 70.5665 -52.0553 -167.2542 -52.8414 -175.4632 69.3379 -169.9622 67.416 -47.783 110.7591 -69.9635 -124.9324 54.3451 -7.6722 171.6052 167.7347 -12.8815 -68.5108 110.873 48.8646 -131.7516 -97.0295 84.0174 137.5717 -41.3814 20.7261 -158.227 55.6675 -66.9753 177.5067 178.148 55.5052 -60.0128 -66.0403 171.3169 55.7989 53.4776 -68.7074 175.736 176.6394 54.4544 -61.1022 -63.2302 174.5848 59.0282 124.1639 -55.0902 0.8817 -178.3724 -117.9238 62.8221 -60.9058 60.2642 -179.161 60.9519 -177.878 -57.3033 178.7905 -60.0394 60.5354 -55.4649 66.5521 -177.3215 66.8372 -171.1458 -55.0195 -177.22 -55.203 60.9234 -179.9205 0.6824 0.5797 -178.8174 -179.7872 1.6442 -0.3256 -178.8943 -179.0491 1.0297 0.0735 -179.8477 179.3696 0.1752 0.2623 -178.9321 -0.6163 179.7652 178.8859 -0.7326 -179.9769 0.6553 0.6822 -178.6856 -0.3801 179.8386 179.5552 -0.2261 -179.7962 0.7143 0.2899 -179.1996 -179.2475 0.7471 0.2742 -179.7312 -179.7308 0.3622 -0.0045 -179.9116 -0.2147 179.972 179.141 -0.6722 -0.1353 179.8662 179.3447 -0.6538 0.2161 -179.9067 -179.7785 0.0987 0.1681 -179.8595 -179.9258 0.0467 -0.2524 179.8688 179.5636 -0.3152 -0.1023 179.9249 179.8962 -0.0766</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 19476 LenP2D= 60717.</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= 318 RedAO= T EigKep= 5.64D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 306</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="312">2.38852 2.65271 2.64547 1.92228 2.64952 2.64338 1.92253 2.97608 2.95280 2.90278 2.09282 2.87703 2.88034 2.09707 2.92324 2.08914 2.09512 2.95942 2.89671 2.90573 2.09934 2.91928 2.09238 2.09197 2.09634 2.09223 2.75197 2.63964 2.74820 2.63674 2.08654 2.08917 2.08578 2.72061 2.68426 2.72524 2.68716 2.05604 2.05685 2.66894 2.66860 2.66183 2.07055 2.66042 2.07199 2.66486 2.07117 2.66364 2.07107 2.69631 2.07065 2.69686 2.07057 2.07107 2.07055 1.90923 2.18007 2.19261 1.90752 2.18610 2.18917 1.96686 1.98166 1.87758 1.87046 1.89754 1.86591 1.96523 1.93664 1.88044 1.93807 1.87531 1.86320 1.96874 1.90321 1.88846 1.93160 1.90004 1.86863 1.87623 1.96146 1.86830 1.96594 1.87520 1.91217 1.94773 1.92160 1.90878 1.91286 1.91754 1.85296 1.95706 1.89126 1.89767 1.91647 1.93253 1.86612 2.11755 2.12914 2.03226 2.17952 2.24425 1.85890 2.22322 2.20130 1.85861 1.93085 1.92776 1.94078 1.89704 1.87110 1.89470 1.87747 2.33081 2.07491 1.87628 2.33771 2.06900 1.91242 2.10750 2.26278 1.91558 2.11327 2.25388 1.86670 2.27888 2.13761 1.86677 2.27680 2.13960 2.07627 2.10512 2.10169 2.07999 2.10726 2.09592 2.04880 2.12422 2.11016 2.05014 2.12362 2.10942 2.11427 2.08938 2.07952 2.11441 2.08944 2.07933 2.11444 2.08462 2.08411 2.11319 2.08595 2.08404 -0.00311 3.10781 -3.09302 0.01790 0.00833 -3.13389 3.09778 -0.04444 -0.00704 3.10492 -3.11985 -0.00790 0.00455 -3.12969 3.11729 -0.01694 -3.10025 0.99837 -1.03545 -0.96945 3.12917 1.09535 1.09154 -1.09303 -3.12685 1.25981 -0.89365 -2.92039 -0.93255 -3.08601 1.17044 -2.94355 1.18618 -0.84056 2.05480 -1.18368 -2.04493 0.99977 -0.01292 3.03178 2.97791 -0.20266 -1.12148 1.98113 0.91011 -2.27046 -1.89183 1.26274 2.19160 -0.93702 0.15257 -2.97604 0.95639 -1.17184 3.08173 3.09403 0.96579 -1.06383 -1.13995 3.01500 0.98538 0.94301 -1.17508 3.08578 3.11589 0.99779 -1.02453 -1.06716 3.09792 1.07560 2.03534 -1.00866 -0.13482 3.10436 -2.24224 0.99694 -1.09422 1.00698 3.11178 1.02827 3.12947 -1.04892 3.11438 -1.06760 1.03719 -0.95615 1.14740 -3.07906 1.17713 -3.00251 -0.94579 -3.07641 -0.97286 1.08386 3.11823 -0.02009 0.00841 -3.12991 -3.11162 0.06421 -0.00337 -3.11073 -3.13426 -0.01502 -0.00360 3.11564 3.13731 0.02844 0.00648 -3.10239 -0.01027 3.13189 3.12861 -0.01241 -3.13301 0.02396 0.01215 -3.11407 -0.00055 3.13439 -3.12383 0.01112 -3.12507 0.00982 -0.00774 3.12715 -3.13687 0.00366 0.00401 -3.13864 3.12721 -0.00946 -0.00602 3.14049 -0.00418 -3.14113 3.12207 -0.01488 -0.00014 3.13945 -3.13507 0.00452 0.00438 -3.14117 -3.13615 0.00148 -0.00224 -3.13922 3.13447 -0.00251 -0.00436 3.14119 3.13261 -0.00502 0.00537 -3.14084 -3.13423 0.00275</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">0.000299 0.000035 0.009926 0.001925</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">-1.026079e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">10 16 18 42 17 19 43 5 6 10 28 11 12 29 8 30 31 9 10 13 32 9 33 34 35 36 14 16 15 17 37 38 39 18 20 19 21 40 41 22 23 24 44 25 45 26 46 27 47 26 48 27 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.2638 1.4038 1.3999 1.0173 1.4021 1.3988 1.0174 1.5749 1.5627 1.5361 1.1074 1.5225 1.5242 1.1097 1.5469 1.1056 1.1087 1.5663 1.5329 1.5376 1.1108 1.5448 1.1072 1.1071 1.1093 1.1072 1.4562 1.3968 1.4544 1.3952 1.1042 1.1055 1.1038 1.4397 1.4205 1.4421 1.422 1.088 1.0885 1.4124 1.4122 1.4086 1.0957 1.4078 1.0964 1.4102 1.096 1.4096 1.096 1.4269 1.0957 1.4272 1.0957 1.096 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">16 16 18 17 17 19 5 5 5 6 6 10 4 4 4 11 11 12 4 4 4 8 8 30 9 9 9 10 10 13 6 6 6 9 9 33 7 7 7 8 8 35 1 1 4 5 5 14 5 5 15 7 7 7 37 37 38 11 11 18 12 12 19 2 2 11 3 3 12 2 2 14 3 3 15 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">18 42 42 19 43 43 6 10 28 10 28 28 11 12 29 12 29 29 8 30 31 30 31 31 10 13 32 13 32 32 9 33 34 33 34 34 8 35 36 35 36 36 4 7 7 14 16 16 15 17 17 37 38 39 38 39 39 18 20 20 19 21 21 11 40 40 12 41 41 14 22 22 15 23 23 24 44 44 25 45 45 26 46 46 27 47 47 26 48 48 27 49 49 24 50 50 25 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">109.3879 124.9162 125.6225 109.294 125.2523 125.4311 112.701 113.5341 107.5776 107.181 108.7071 106.9082 112.5774 110.9758 107.7593 111.033 107.4595 106.7419 112.7964 109.0455 108.2023 110.6771 108.8688 107.0584 107.4584 112.377 107.0337 112.638 107.4913 109.5721 111.6022 110.1049 109.3651 109.5977 109.8702 106.1531 112.126 108.3591 108.7304 109.816 110.7257 106.9161 121.3267 121.9871 116.44 124.8933 128.5675 106.509 127.345 126.1612 106.4899 110.6334 110.4605 111.2064 108.6987 107.1928 108.5446 107.5729 133.5385 118.8883 107.4997 133.9394 118.5503 109.574 120.7551 129.6401 109.7555 121.071 129.1489 106.9531 130.5771 122.4697 106.959 130.4553 122.5847 118.9632 120.6061 120.4247 119.176 120.7248 120.0982 117.3889 121.7042 120.9069 117.4635 121.6759 120.8601 121.133 119.7202 119.1463 121.1393 119.7286 119.132 121.1525 119.441 119.4061 121.0835 119.5163 119.3997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">18 18 42 42 16 16 42 42 19 19 43 43 17 17 43 43 6 6 6 10 10 10 28 28 28 5 5 5 10 10 10 28 28 28 5 5 6 6 28 28 4 4 12 12 29 29 4 4 11 11 29 29 4 4 4 30 30 30 31 31 31 10 10 10 13 13 13 32 32 32 9 9 13 13 32 32 9 9 9 10 10 10 32 32 32 6 6 6 33 33 33 34 34 34 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 11 11 20 20 11 11 18 18 12 12 21 21 12 12 19 19 2 2 14 14 3 3 15 15 14 14 44 44 15 15 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">11 40 11 40 14 22 14 22 12 41 12 41 15 23 15 23 11 12 29 11 12 29 11 12 29 8 30 31 8 30 31 8 30 31 1 7 1 7 1 7 14 16 14 16 14 16 15 17 15 17 15 17 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 1 4 1 4 1 4 37 38 39 37 38 39 37 38 39 7 35 36 7 35 36 7 35 36 18 20 18 20 2 40 2 40 19 21 19 21 3 41 3 41 2 22 2 22 24 44 24 44 3 23 3 23 25 45 25 45 26 46 26 46 27 47 27 47 26 48 26 48 27 49 27 49 24 50 24 50 25 51 25 51 22 50 22 50 23 51 23</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.316979"
                                 y3="-2.837054"
                                 z3="1.351046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.223846"
                                 y3="1.193456"
                                 z3="1.471983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.647532"
                                 y3="1.451748"
                                 z3="1.841526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.170654"
                                 y3="-1.912078"
                                 z3="0.867085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.112387"
                                 y3="-0.495546"
                                 z3="0.233265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.004909"
                                 y3="-2.805915"
                                 z3="0.433629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.622942"
                                 y3="-3.060969"
                                 z3="-0.951628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.912514"
                                 y3="-3.23431"
                                 z3="-1.035786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.415876"
                                 y3="-3.9356"
                                 z3="-1.339414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.475082"
                                 y3="-2.62823"
                                 z3="0.504658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.307247"
                                 y3="0.346359"
                                 z3="0.56157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.139061"
                                 y3="0.211812"
                                 z3="0.654897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.941195"
                                 y3="-3.796198"
                                 z3="-1.179231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.613013"
                                 y3="1.593073"
                                 z3="-0.106482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.361949"
                                 y3="0.286327"
                                 z3="-0.112015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.294257"
                                 y3="0.134208"
                                 z3="1.511602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.337942"
                                 y3="0.926218"
                                 z3="1.826498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.823596"
                                 y3="2.099411"
                                 z3="0.476144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.289792"
                                 y3="1.073999"
                                 z3="0.651755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.983155"
                                 y3="2.332418"
                                 z3="-1.124618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.76901"
                                 y3="-0.228226"
                                 z3="-1.356888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.410045"
                                 y3="3.308081"
                                 z3="0.049258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.592954"
                                 y3="1.350288"
                                 z3="0.189381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.561593"
                                 y3="3.519465"
                                 z3="-1.541125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.048181"
                                 y3="0.046017"
                                 z3="-1.808484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.764784"
                                 y3="3.999943"
                                 z3="-0.960548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.950566"
                                 y3="0.829483"
                                 z3="-1.04118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.133906"
                                 y3="-1.79451"
                                 z3="1.979875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.08618"
                                 y3="-0.61874"
                                 z3="-0.88587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.961956"
                                 y3="-2.273266"
                                 z3="0.610875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.035617"
                                 y3="-3.701786"
                                 z3="1.084805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.616435"
                                 y3="-2.129655"
                                 z3="-1.576155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.039492"
                                 y3="-2.34806"
                                 z3="-1.693013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.755766"
                                 y3="-3.909063"
                                 z3="-1.279473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.466052"
                                 y3="-4.901515"
                                 z3="-0.799039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.475516"
                                 y3="-4.190215"
                                 z3="-2.414452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.005917"
                                 y3="-4.707888"
                                 z3="-0.571344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.071949"
                                 y3="-4.077141"
                                 z3="-2.228498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.79517"
                                 y3="-3.170456"
                                 z3="-0.886087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.419294"
                                 y3="-0.694294"
                                 z3="2.195866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.647651"
                                 y3="1.105323"
                                 z3="2.632846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.051383"
                                 y3="1.259847"
                                 z3="2.029794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.035599"
                                 y3="2.027654"
                                 z3="2.561065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.05325"
                                 y3="1.969019"
                                 z3="-1.558819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.078578"
                                 y3="-0.838498"
                                 z3="-1.940224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.326889"
                                 y3="3.67308"
                                 z3="0.497706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.279235"
                                 y3="1.94794"
                                 z3="0.778936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.092796"
                                 y3="4.107588"
                                 z3="-2.326985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.383085"
                                 y3="-0.33976"
                                 z3="-2.768818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.179845"
                                 y3="4.938365"
                                 z3="-1.325656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.945944"
                                 y3="1.017751"
                                 z3="-1.441632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C24H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.26959999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,24,25,26,27,8,9,20,21,6,22,23,16,17,7,14,15,4,11,12,18,19,5,10,2,3,1/E:(2,3)(4,5)(8,9)(11,12)(13,14)(16,17)(19,20)(21,22)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:51O1NNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s7s8;s1s4s7;s5;s5;s7;s11;s12;s2s11;s3s12;s2s14;s3s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s6;s6;s7;s8;s8;s9;s9;s13;s13;s13;s16;s17;s2;s3;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2151282 0.1850252 0.1214282</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-9.92756 -9.92554 -9.91829 -9.91398 -9.90264 -9.90122 -9.90057 -9.89734 -9.89542 -9.89526 -9.89503 -9.89502 -9.89369 -9.89178 -9.89144 -9.88984 -9.88977 -9.88958 -9.88917 -9.88756 -9.88474 -9.87178 -0.97151 -0.89350 -0.88703 -0.77362 -0.76533 -0.75952 -0.74135 -0.70847 -0.69940 -0.67529 -0.66803 -0.66152 -0.65084 -0.64367 -0.61763 -0.60017 -0.56404 -0.55712 -0.54693 -0.54091 -0.53012 -0.52396 -0.51265 -0.49084 -0.48597 -0.47955 -0.45897 -0.43866 -0.43037 -0.42566 -0.41990 -0.41619 -0.41130 -0.39668 -0.39492 -0.38778 -0.38306 -0.38163 -0.37723 -0.37269 -0.36910 -0.36474 -0.36286 -0.35755 -0.34556 -0.34216 -0.33807 -0.32887 -0.32163 -0.31990 -0.31243 -0.31029 -0.30147 -0.29977 -0.29561 -0.29425 -0.28870 -0.28407 -0.27820 -0.27154 -0.26622 -0.24575 -0.23479 -0.19872 -0.19262 -0.18998 -0.17782 -0.17070</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.04983 -0.04009 -0.03273 -0.00899 -0.00148 0.02437 0.03781 0.05554 0.06320 0.07137 0.08488 0.09087 0.10231 0.10727 0.11479 0.11524 0.12369 0.12549 0.12770 0.12939 0.13560 0.13845 0.14039 0.14508 0.14675 0.15320 0.15424 0.15564 0.16408 0.16673 0.17303 0.17745 0.17978 0.18393 0.18610 0.19233 0.19836 0.20193 0.20549 0.21371 0.21509 0.21991 0.22028 0.22422 0.22774 0.23252 0.23594 0.24019 0.24880 0.25163 0.26166 0.26977 0.27212 0.27554 0.27901 0.28268 0.28537 0.29390 0.29729 0.29971 0.30703 0.31426 0.31714 0.32321 0.32752 0.32956 0.34185 0.34514 0.34996 0.35284 0.35492 0.35816 0.36094 0.36860 0.37161 0.37267 0.37690 0.37932 0.38180 0.38524 0.38800 0.39251 0.40383 0.40548 0.40721 0.41510 0.41720 0.42191 0.42945 0.43072 0.43425 0.43884 0.44384 0.45114 0.45558 0.45822 0.46604 0.47298 0.48001 0.48670 0.49089 0.49764 0.51517 0.51952 0.52010 0.52569 0.53350 0.54007 0.54721 0.55830 0.56349 0.56625 0.57487 0.58304 0.59609 0.60108 0.60385 0.61483 0.62071 0.62610 0.62693 0.64402 0.64895 0.65246 0.65427 0.66648 0.68676 0.69470 0.69791 0.72614 0.73690 0.74212 0.74997 0.75664 0.76959 0.78530 0.80551 0.80959 0.83334 0.84465 0.84918 0.85084 0.87460 0.88280 0.90279 0.91192 0.91671 0.92378 0.93205 0.93788 0.94886 0.95816 0.97047 0.98851 0.99417 0.99676 1.00568 1.01260 1.01653 1.03980 1.05533 1.06602 1.06772 1.08887 1.09419 1.10279 1.11683 1.13432 1.14180 1.15134 1.15874 1.17112 1.18162 1.18706 1.19595 1.21801 1.22491 1.23341 1.24009 1.25458 1.26885 1.28723 1.30909 1.34000 1.35765 1.38242 1.39391 1.42020 1.44455 1.47565 1.47847 1.49213 1.50595 1.52746 1.60581 1.74940 22.30738 22.40168 22.46910 22.53181 22.55302 22.58544 22.58957 22.59256 22.60288 22.61062 22.61264 22.65786 22.67645 22.67684 22.68768 22.69716 22.70377 22.70701 22.72041 22.75864 22.78229 22.80066 22.82449 22.84089 31.50581 31.51667 41.58043</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="318">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="318">-18.74694 -14.03994 -14.03251 -9.97191 -9.93415 -9.92756 -9.92554 -9.91829 -9.91398 -9.90264 -9.90122 -9.90057 -9.89734 -9.89542 -9.89526 -9.89503 -9.89502 -9.89369 -9.89178 -9.89144 -9.88984 -9.88977 -9.88958 -9.88917 -9.88756 -9.88474 -9.87178 -0.97151 -0.89350 -0.88703 -0.77362 -0.76533 -0.75952 -0.74135 -0.70847 -0.69940 -0.67529 -0.66803 -0.66152 -0.65084 -0.64367 -0.61763 -0.60017 -0.56404 -0.55712 -0.54693 -0.54091 -0.53012 -0.52396 -0.51265 -0.49084 -0.48597 -0.47955 -0.45897 -0.43866 -0.43037 -0.42566 -0.41990 -0.41619 -0.41130 -0.39668 -0.39492 -0.38778 -0.38306 -0.38163 -0.37723 -0.37269 -0.36910 -0.36474 -0.36286 -0.35755 -0.34556 -0.34216 -0.33807 -0.32887 -0.32163 -0.31990 -0.31243 -0.31029 -0.30147 -0.29977 -0.29561 -0.29425 -0.28870 -0.28407 -0.27820 -0.27154 -0.26622 -0.24575 -0.23479 -0.19872 -0.19262 -0.18998 -0.17782 -0.17070 -0.04983 -0.04009 -0.03273 -0.00899 -0.00148 0.02437 0.03781 0.05554 0.06320 0.07137 0.08488 0.09087 0.10231 0.10727 0.11479 0.11524 0.12369 0.12549 0.12770 0.12939 0.13560 0.13845 0.14039 0.14508 0.14675 0.15320 0.15424 0.15564 0.16408 0.16673 0.17303 0.17745 0.17978 0.18393 0.18610 0.19233 0.19836 0.20193 0.20549 0.21371 0.21509 0.21991 0.22028 0.22422 0.22774 0.23252 0.23594 0.24019 0.24880 0.25163 0.26166 0.26977 0.27212 0.27554 0.27901 0.28268 0.28537 0.29390 0.29729 0.29971 0.30703 0.31426 0.31714 0.32321 0.32752 0.32956 0.34185 0.34514 0.34996 0.35284 0.35492 0.35816 0.36094 0.36860 0.37161 0.37267 0.37690 0.37932 0.38180 0.38524 0.38800 0.39251 0.40383 0.40548 0.40721 0.41510 0.41720 0.42191 0.42945 0.43072 0.43425 0.43884 0.44384 0.45114 0.45558 0.45822 0.46604 0.47298 0.48001 0.48670 0.49089 0.49764 0.51517 0.51952 0.52010 0.52569 0.53350 0.54007 0.54721 0.55830 0.56349 0.56625 0.57487 0.58304 0.59609 0.60108 0.60385 0.61483 0.62071 0.62610 0.62693 0.64402 0.64895 0.65246 0.65427 0.66648 0.68676 0.69470 0.69791 0.72614 0.73690 0.74212 0.74997 0.75664 0.76959 0.78530 0.80551 0.80959 0.83334 0.84465 0.84918 0.85084 0.87460 0.88280 0.90279 0.91192 0.91671 0.92378 0.93205 0.93788 0.94886 0.95816 0.97047 0.98851 0.99417 0.99676 1.00568 1.01260 1.01653 1.03980 1.05533 1.06602 1.06772 1.08887 1.09419 1.10279 1.11683 1.13432 1.14180 1.15134 1.15874 1.17112 1.18162 1.18706 1.19595 1.21801 1.22491 1.23341 1.24009 1.25458 1.26885 1.28723 1.30909 1.34000 1.35765 1.38242 1.39391 1.42020 1.44455 1.47565 1.47847 1.49213 1.50595 1.52746 1.60581 1.74940 22.30738 22.40168 22.46910 22.53181 22.55302 22.58544 22.58957 22.59256 22.60288 22.61062 22.61264 22.65786 22.67645 22.67684 22.68768 22.69716 22.70377 22.70701 22.72041 22.75864 22.78229 22.80066 22.82449 22.84089 31.50581 31.51667 41.58043</array>
                     <matrix cols="318"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1692 0.9925 1.3216</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0245</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.1873 -156.6424 -147.4971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5909 -0.2589 13.1969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5883 -5.8668 3.2785 3.5909 -0.2589 13.1969</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.6205 40.2204 37.2365 -14.8596 90.0998 45.7263 -18.5595 34.6312 -9.8923 1.8996</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5714.0443 -5184.0021 -1361.0201 22.6391 13.0042 133.1637 -112.1463 -139.3399 -30.1902 -1858.0548 -1142.8366 -1084.0424 138.6003 -155.1661 -9.8159</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.413233"
                                 y3="-3.018382"
                                 z3="1.393655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.242174"
                                 y3="1.254594"
                                 z3="1.381199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.743344"
                                 y3="1.230345"
                                 z3="1.906904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.260815"
                                 y3="-1.960416"
                                 z3="0.92114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.127019"
                                 y3="-0.546053"
                                 z3="0.241518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.942228"
                                 y3="-2.902755"
                                 z3="0.594394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.645065"
                                 y3="-3.17489"
                                 z3="-0.926835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.924392"
                                 y3="-3.413161"
                                 z3="-0.865746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.414691"
                                 y3="-4.101561"
                                 z3="-1.211274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.543439"
                                 y3="-2.709875"
                                 z3="0.530246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.326884"
                                 y3="0.350065"
                                 z3="0.515725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.171574"
                                 y3="0.13699"
                                 z3="0.654277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.982909"
                                 y3="-3.867127"
                                 z3="-1.235203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.575852"
                                 y3="1.630214"
                                 z3="-0.132156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.349912"
                                 y3="0.362437"
                                 z3="-0.167954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.363316"
                                 y3="0.161155"
                                 z3="1.432872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.45141"
                                 y3="0.68553"
                                 z3="1.906234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.788438"
                                 y3="2.170726"
                                 z3="0.424829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.320694"
                                 y3="1.05225"
                                 z3="0.645343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.887111"
                                 y3="2.373368"
                                 z3="-1.127704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.679892"
                                 y3="0.071585"
                                 z3="-1.520247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.329045"
                                 y3="3.407176"
                                 z3="0.007951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.587809"
                                 y3="1.437261"
                                 z3="0.154892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.420283"
                                 y3="3.607324"
                                 z3="-1.548702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.939885"
                                 y3="0.455709"
                                 z3="-2.017114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.629545"
                                 y3="4.117866"
                                 z3="-0.989194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.886278"
                                 y3="1.12902"
                                 z3="-1.187773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.301101"
                                 y3="-1.802646"
                                 z3="2.01654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.071573"
                                 y3="-0.701685"
                                 z3="-0.855769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.886679"
                                 y3="-2.37013"
                                 z3="0.810239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.896057"
                                 y3="-3.773448"
                                 z3="1.279163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.532837"
                                 y3="-2.277779"
                                 z3="-1.572197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.101269"
                                 y3="-2.572951"
                                 z3="-1.564816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.761668"
                                 y3="-4.121381"
                                 z3="-1.0173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.527898"
                                 y3="-5.026997"
                                 z3="-0.610124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.436296"
                                 y3="-4.404381"
                                 z3="-2.276009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.125675"
                                 y3="-4.746201"
                                 z3="-0.582502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.012031"
                                 y3="-4.199736"
                                 z3="-2.289116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.834368"
                                 y3="-3.187406"
                                 z3="-1.057932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.558997"
                                 y3="-0.679101"
                                 z3="2.095793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.814078"
                                 y3="0.750049"
                                 z3="2.786242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.099741"
                                 y3="1.338395"
                                 z3="1.921904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.18021"
                                 y3="1.704652"
                                 z3="2.693832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.052032"
                                 y3="2.000983"
                                 z3="-1.551962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.963509"
                                 y3="-0.439635"
                                 z3="-2.174177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.254882"
                                 y3="3.805532"
                                 z3="0.438574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.314913"
                                 y3="1.960068"
                                 z3="0.786682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.898972"
                                 y3="4.191034"
                                 z3="-2.315633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.202795"
                                 y3="0.237972"
                                 z3="-3.058287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.019312"
                                 y3="5.080964"
                                 z3="-1.338053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.858974"
                                 y3="1.414331"
                                 z3="-1.603767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C24H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.26959999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,24,25,26,27,8,9,20,21,6,22,23,16,17,7,14,15,4,11,12,18,19,5,10,2,3,1/E:(2,3)(4,5)(8,9)(11,12)(13,14)(16,17)(19,20)(21,22)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:51O1NNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s7s8;s1s4s7;s5;s5;s7;s11;s12;s2s11;s3s12;s2s14;s3s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s6;s6;s7;s8;s8;s9;s9;s13;s13;s13;s16;s17;s2;s3;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2055723 0.1824155 0.1185375</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= 305 305 305 306 307 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 19385 LenP2D= 60182.</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= 318 RedAO= T EigKep= 6.21D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 304 305 305 305 306 MxSgAt= 51 MxSgA2= 51.</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">-1111.73305598716</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.82500870058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091952713421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.09197945168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266970751102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.29881019314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.793169258548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.11469562310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.815885429965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20073986215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086044239053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20188087957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001141017422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20193540383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054524258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20196660186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031198022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20216840374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201801883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218661510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018211364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218135219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005262912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218755502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006202833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218772875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218773052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218773083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218773085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.20218773082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1112.20218773</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">1.107506545920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.468913851228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.808225982077e+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=      325840 IEndB=      325840 NGot=   939524096 MDV=   939316339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316339 LenY=   939214774</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">-4.59993509e-01 3.90496222e-01 5.19950593e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">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 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">0.054242832 -0.019579396 0.049663026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019110994 -0.001406952 -0.012490346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011070684 -0.013708162 -0.016898336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592618 -0.004292744 0.008121654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903168 -0.002438351 -0.009342343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012640660 -0.000446233 0.003756643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007233297 0.001711639 -0.004472723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006704237 -0.002369885 -0.004884175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005383757 -0.002661574 -0.006928539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048288743 0.017803432 -0.039260833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003993846 0.001485170 -0.004362211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006628118 0.001148968 -0.006062936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007460875 0.001968657 0.001976270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009062653 -0.002772391 0.009333060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272468 0.006988871 0.013531753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007228612 0.005702394 0.003948507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011270004 0.002755050 -0.000710396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002677234 -0.001789102 0.004181389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000394329 0.002476657 0.005254649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008712726 -0.011471795 0.000814608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012429332 -0.004223182 -0.001123317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005080805 -0.012265881 0.012638524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008993139 0.005016041 0.015767267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002999243 0.012719631 -0.007032250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012285953 0.001044460 -0.007946901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004917117 0.011852121 -0.012756561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008890081 -0.004633371 -0.015228734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002895385 -0.000346971 -0.007177736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001022979 0.001649523 0.009421780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002220594 -0.000870313 0.000306684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001344473 -0.001400929 -0.000731024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002212490 -0.005116660 0.003219697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003164939 -0.004463980 0.000700626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554009 0.000123348 0.000279432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770354 0.000274412 0.002317560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000942786 0.000368725 -0.001114383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461579 -0.003743135 0.002910566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733863 -0.001367147 -0.007304540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003113717 0.002251284 0.000632856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001662938 -0.002550583 0.002424274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004970275 0.002609735 0.006237039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012681488 0.000959687 0.008677665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006246358 0.008974941 0.011317796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004302266 -0.000209979 -0.002840806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714269 0.000378933 -0.003778122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006878534 0.003751483 0.002744313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005912433 0.004221437 0.003464002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002601534 0.002793708 -0.003996994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001301197 -0.002122696 -0.004875731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002254818 0.004129825 -0.001172460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004306472 0.001091280 -0.001149240</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054242832</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010205064</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21553342120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21581825301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284831815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21581602427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002228744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21582116804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005143774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21597799772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156829677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21599075517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012757449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21598772841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003026763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21599116632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003437918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21599123016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21599123278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21599123305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21599123301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21599123308</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">-1112.21599123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.106484632031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.406859684274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.777796249829e+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=      325840 IEndB=      325840 NGot=   939524096 MDV=   939316339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316339 LenY=   939214774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="318">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.106484632031D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T23:32:19.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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</array>
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                            size="318">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                        y3="-3.18740588"
                        z3="-1.05793216"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.55899677"
                        y3="-0.67910075"
                        z3="2.09579253"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.81407834"
                        y3="0.75004939"
                        z3="2.78624172"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.09974072"
                        y3="1.33839465"
                        z3="1.92190376"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.18021002"
                        y3="1.70465231"
                        z3="2.69383242"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.05203152"
                        y3="2.00098298"
                        z3="-1.55196175"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.9635089"
                        y3="-0.43963478"
                        z3="-2.17417728"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.25488218"
                        y3="3.80553222"
                        z3="0.43857388"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.31491252"
                        y3="1.9600684"
                        z3="0.78668212"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.89897157"
                        y3="4.19103379"
                        z3="-2.31563319"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.20279522"
                        y3="0.2379717"
                        z3="-3.05828726"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.01931155"
                        y3="5.08096405"
                        z3="-1.33805288"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.8589737"
                        y3="1.41433136"
                        z3="-1.6037674"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.26959999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,24,25,26,27,8,9,20,21,6,22,23,16,17,7,14,15,4,11,12,18,19,5,10,2,3,1/E:(2,3)(4,5)(8,9)(11,12)(13,14)(16,17)(19,20)(21,22)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:51O1NNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s7s8;s1s4s7;s5;s5;s7;s11;s12;s2s11;s3s12;s2s14;s3s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s6;s6;s7;s8;s8;s9;s9;s13;s13;s13;s16;s17;s2;s3;s20;s21;s22;s23;s24;s25;s26;s27;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273808</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H24N2O)]</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="2.41323"
                        y3="-3.01838"
                        z3="1.39366"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.24217"
                        y3="1.25459"
                        z3="1.3812"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.74334"
                        y3="1.23035"
                        z3="1.9069"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.26082"
                        y3="-1.96042"
                        z3="0.92114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.12702"
                        y3="-0.54605"
                        z3="0.24152"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.94223"
                        y3="-2.90276"
                        z3="0.59439"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64507"
                        y3="-3.17489"
                        z3="-0.92684"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.92439"
                        y3="-3.41316"
                        z3="-0.86575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41469"
                        y3="-4.10156"
                        z3="-1.21127"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54344"
                        y3="-2.70988"
                        z3="0.53025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.32688"
                        y3="0.35007"
                        z3="0.51573"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.17157"
                        y3="0.13699"
                        z3="0.65428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98291"
                        y3="-3.86713"
                        z3="-1.2352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57585"
                        y3="1.63021"
                        z3="-0.13216"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.34991"
                        y3="0.36244"
                        z3="-0.16795"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36332"
                        y3="0.16116"
                        z3="1.43287"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.45141"
                        y3="0.68553"
                        z3="1.90623"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.78844"
                        y3="2.17073"
                        z3="0.42483"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.32069"
                        y3="1.05225"
                        z3="0.64534"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.88711"
                        y3="2.37337"
                        z3="-1.1277"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.67989"
                        y3="0.07159"
                        z3="-1.52025"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.32905"
                        y3="3.40718"
                        z3="0.00795"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.58781"
                        y3="1.43726"
                        z3="0.15489"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.42028"
                        y3="3.60732"
                        z3="-1.5487"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.93989"
                        y3="0.45571"
                        z3="-2.01711"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.62955"
                        y3="4.11787"
                        z3="-0.98919"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.88628"
                        y3="1.12902"
                        z3="-1.18777"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.3011"
                        y3="-1.80265"
                        z3="2.01654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.07157"
                        y3="-0.70169"
                        z3="-0.85577"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.88668"
                        y3="-2.37013"
                        z3="0.81024"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.89606"
                        y3="-3.77345"
                        z3="1.27916"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.53284"
                        y3="-2.27778"
                        z3="-1.5722"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.10127"
                        y3="-2.57295"
                        z3="-1.56482"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.76167"
                        y3="-4.12138"
                        z3="-1.0173"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.5279"
                        y3="-5.0270"
                        z3="-0.61012"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4363"
                        y3="-4.40438"
                        z3="-2.27601"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.12568"
                        y3="-4.7462"
                        z3="-0.5825"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.01203"
                        y3="-4.19974"
                        z3="-2.28912"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.83437"
                        y3="-3.18741"
                        z3="-1.05793"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.5590"
                        y3="-0.6791"
                        z3="2.09579"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.81408"
                        y3="0.75005"
                        z3="2.78624"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.09974"
                        y3="1.3384"
                        z3="1.9219"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.18021"
                        y3="1.70465"
                        z3="2.69383"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.05203"
                        y3="2.00098"
                        z3="-1.55196"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.96351"
                        y3="-0.43964"
                        z3="-2.17418"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.25488"
                        y3="3.80553"
                        z3="0.43857"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.31491"
                        y3="1.96007"
                        z3="0.78668"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.89897"
                        y3="4.19103"
                        z3="-2.31563"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.2028"
                        y3="0.23797"
                        z3="-3.05829"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.01931"
                        y3="5.08096"
                        z3="-1.33805"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.85897"
                        y3="1.41433"
                        z3="-1.60377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <formula concise="C24H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.26959999999974</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/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,24,25,26,27,8,9,20,21,6,22,23,16,17,7,14,15,4,11,12,18,19,5,10,2,3,1/E:(2,3)(4,5)(8,9)(11,12)(13,14)(16,17)(19,20)(21,22)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:51O1NNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s7s8;s1s4s7;s5;s5;s7;s11;s12;s2s11;s3s12;s2s14;s3s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s6;s6;s7;s8;s8;s9;s9;s13;s13;s13;s16;s17;s2;s3;s20;s21;s22;s23;s24;s25;s26;s27;/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-21224.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=000273808-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">000273808</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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 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="51">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 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="51">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 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000352 0.000106 0.071600 0.024157</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">-1.506891e-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">2410.3627790919</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H24N2O</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="3.417256"
                                 y3="-1.668263"
                                 z3="1.287704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.488522"
                                 y3="2.581679"
                                 z3="1.142541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.957121"
                                 y3="0.231083"
                                 z3="2.103297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.997752"
                                 y3="-1.563082"
                                 z3="0.955429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.275451"
                                 y3="-0.346635"
                                 z3="0.263514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.247466"
                                 y3="-2.915771"
                                 z3="0.733208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.635038"
                                 y3="-2.21662"
                                 z3="-0.967666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.377426"
                                 y3="-3.442267"
                                 z3="-0.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.856058"
                                 y3="-3.563781"
                                 z3="-1.145972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.446014"
                                 y3="-1.764871"
                                 z3="0.484865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.037915"
                                 y3="0.960023"
                                 z3="0.434357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.159897"
                                 y3="-0.211156"
                                 z3="0.758169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.116291"
                                 y3="-2.340498"
                                 z3="-1.360927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.721421"
                                 y3="2.20498"
                                 z3="-0.251523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.378688"
                                 y3="-0.503454"
                                 z3="0.02028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.11791"
                                 y3="1.234333"
                                 z3="1.276617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.557642"
                                 y3="0.23821"
                                 z3="2.017721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.653058"
                                 y3="3.202531"
                                 z3="0.2064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.492065"
                                 y3="-0.21522"
                                 z3="0.890352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.263504"
                                 y3="2.572883"
                                 z3="-1.206681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.647797"
                                 y3="-0.960159"
                                 z3="-1.299257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.635094"
                                 y3="4.532163"
                                 z3="-0.269633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.83527"
                                 y3="-0.381136"
                                 z3="0.48708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.287548"
                                 y3="3.897121"
                                 z3="-1.686239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.98451"
                                 y3="-1.124375"
                                 z3="-1.709431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.653033"
                                 y3="4.86595"
                                 z3="-1.22505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.068044"
                                 y3="-0.841007"
                                 z3="-0.824857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.038385"
                                 y3="-1.353812"
                                 z3="2.042153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.219963"
                                 y3="-0.559981"
                                 z3="-0.824024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.815692"
                                 y3="-2.788041"
                                 z3="1.008244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.674997"
                                 y3="-3.667044"
                                 z3="1.427436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.138893"
                                 y3="-1.465287"
                                 z3="-1.618231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.158744"
                                 y3="-2.770979"
                                 z3="-1.413949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.119483"
                                 y3="-4.428448"
                                 z3="-0.793633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.361625"
                                 y3="-4.342704"
                                 z3="-0.539086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.931306"
                                 y3="-3.880608"
                                 z3="-2.204171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.633748"
                                 y3="-3.062939"
                                 z3="-0.705573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.210848"
                                 y3="-2.681254"
                                 z3="-2.408378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.639008"
                                 y3="-1.373782"
                                 z3="-1.257699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.669156"
                                 y3="0.568789"
                                 z3="1.937649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.945846"
                                 y3="0.586854"
                                 z3="2.847734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.274139"
                                 y3="3.01953"
                                 z3="1.617829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.497521"
                                 y3="0.529968"
                                 z3="2.911821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.002889"
                                 y3="1.843071"
                                 z3="-1.555019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.828568"
                                 y3="-1.17724"
                                 z3="-1.994897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.352406"
                                 y3="5.280885"
                                 z3="0.085581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.670239"
                                 y3="-0.158605"
                                 z3="1.161227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.042229"
                                 y3="4.19448"
                                 z3="-2.42292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.202265"
                                 y3="-1.47379"
                                 z3="-2.724845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.608871"
                                 y3="5.888253"
                                 z3="-1.617637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.097486"
                                 y3="-0.979528"
                                 z3="-1.173645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C24H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.26959999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,24,25,26,27,8,9,20,21,6,22,23,16,17,7,14,15,4,11,12,18,19,5,10,2,3,1/E:(2,3)(4,5)(8,9)(11,12)(13,14)(16,17)(19,20)(21,22)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:51O1NNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s7s8;s1s4s7;s5;s5;s7;s11;s12;s2s11;s3s12;s2s14;s3s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s6;s6;s7;s8;s8;s9;s9;s13;s13;s13;s16;s17;s2;s3;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2055723 0.1824155 0.1185375</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= 22155 NPrTT= 113214 LenC2= 19385 LenP2D= 60182.</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= 318 RedAO= T EigKep= 6.21D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 304 305 305 306 307 MxSgAt= 51 MxSgA2= 51.</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">-1111.76930645529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.83804414546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068737690171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.08648685786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248442712400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.21189950262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.874587355244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.12456384430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.912664341679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21223718718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087673342881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21556177771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003324590527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21566857874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106801038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21574612949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077550742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21589006695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143937460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590602259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015955648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590125864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004763951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590685537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005596728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590703900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590704284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590704338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590704342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.21590704347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1112.21590704</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">1.106485333249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.406861245343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.777797225959e+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=      326368 IEndB=      326368 NGot=   939524096 MDV=   939315811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939315811 LenY=   939214246</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 939523264 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 5.66D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.32D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 6.44D-01 6.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.40D-04 9.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 6.23D-08 3.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 6.32D-12 2.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 3.62D-15 4.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 721 with 156 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 267.52 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">306.667 8.997 264.201 34.974 3.266 231.707</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">561.674 18.003 436.663 131.883 19.581 523.071</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">PT12091.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T00:23:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.74623 -14.04388 -14.03554 -9.97574 -9.93743 -9.93005 -9.92957 -9.92199 -9.91975 -9.90676 -9.90613 -9.90595 -9.90310 -9.90131 -9.90047 -9.89920 -9.89903 -9.89882 -9.89700 -9.89489 -9.89451 -9.89444 -9.89388 -9.89386 -9.89148 -9.88882 -9.87569 -0.94057 -0.89737 -0.88916 -0.76697 -0.76029 -0.75362 -0.73604 -0.70605 -0.69587 -0.67186 -0.66700 -0.65919 -0.64956 -0.64164 -0.61644 -0.59952 -0.56447 -0.55680 -0.54526 -0.53725 -0.52806 -0.52421 -0.51234 -0.49079 -0.48535 -0.47768 -0.45893 -0.43894 -0.42967 -0.42350 -0.41570 -0.41323 -0.40939 -0.39394 -0.39133 -0.38524 -0.38365 -0.37799 -0.37481 -0.37220 -0.36959 -0.36528 -0.36117 -0.35425 -0.34508 -0.33967 -0.33832 -0.32714 -0.32095 -0.32033 -0.31072 -0.30841 -0.30089 -0.29876 -0.29530 -0.29350 -0.28650 -0.28466 -0.27956 -0.27122 -0.26744 -0.24473 -0.23364 -0.20065 -0.19337 -0.18996 -0.17934 -0.17013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.05893 -0.04488 -0.03661 -0.01133 -0.00334 0.01907 0.03445 0.04877 0.05758 0.07055 0.08375 0.08906 0.10323 0.10534 0.10860 0.11167 0.11787 0.12185 0.12438 0.12603 0.13186 0.13321 0.13640 0.14137 0.14619 0.14818 0.15212 0.15549 0.16045 0.16137 0.17071 0.17416 0.17733 0.17992 0.18148 0.18785 0.19473 0.19690 0.19743 0.20402 0.20719 0.21431 0.21770 0.21962 0.22310 0.23044 0.23412 0.23795 0.24060 0.24527 0.25609 0.26537 0.26765 0.26893 0.27430 0.27614 0.28059 0.28750 0.29011 0.29448 0.29717 0.30393 0.30987 0.32112 0.32593 0.32623 0.33417 0.33741 0.34422 0.34731 0.34881 0.35373 0.35683 0.36098 0.36352 0.36862 0.37136 0.37331 0.37734 0.37902 0.37978 0.39041 0.39759 0.40099 0.40349 0.40796 0.41083 0.41672 0.42100 0.42209 0.43283 0.43475 0.43813 0.44298 0.44658 0.45200 0.45694 0.47032 0.47125 0.47695 0.48223 0.49212 0.50086 0.50496 0.51077 0.51583 0.52377 0.52668 0.53892 0.54388 0.54843 0.55381 0.56333 0.57193 0.58609 0.59278 0.59489 0.60343 0.60929 0.61431 0.62410 0.62653 0.63758 0.64592 0.64917 0.65790 0.67106 0.67686 0.68291 0.71187 0.71998 0.72786 0.73905 0.75463 0.76149 0.77239 0.79624 0.80668 0.82353 0.83216 0.83765 0.83874 0.86966 0.87545 0.89019 0.89335 0.90592 0.91752 0.92163 0.93065 0.93875 0.94612 0.95423 0.97986 0.98382 0.99018 1.00277 1.00793 1.01071 1.03665 1.05332 1.06269 1.07543 1.08436 1.08933 1.10927 1.11133 1.12354 1.13551 1.14637 1.15456 1.15921 1.16908 1.17804 1.19521 1.21457 1.22122 1.22463 1.22918 1.25027 1.26362 1.28525 1.30671 1.32408 1.33785 1.35590 1.38086 1.39989 1.44139 1.45995 1.46844 1.49027 1.49938 1.51006 1.59470 1.73242 22.30450 22.39389 22.46043 22.52700 22.54532 22.57626 22.58455 22.59163 22.59575 22.60224 22.60870 22.65169 22.66810 22.66942 22.67445 22.68930 22.69131 22.69768 22.71155 22.74866 22.76201 22.78795 22.80774 22.82674 31.50151 31.51361 41.57121</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">-0.220005 -0.424336 -0.408786 -0.235362 -0.381900 -0.460930 -0.132003 -0.420363 -0.416758 0.157253 0.393676 0.477052 -0.732842 0.079888 0.057155 -0.459255 -0.456340 0.214972 0.231209 -0.408662 -0.412215 -0.363749 -0.353128 -0.268914 -0.271743 -0.220686 -0.221678 0.253777 0.224539 0.242542 0.214876 0.236932 0.201966 0.213352 0.206622 0.211775 0.226557 0.205354 0.230162 0.309027 0.275064 0.303259 0.303590 0.246393 0.218568 0.225821 0.227346 0.219474 0.220885 0.219082 0.221483</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.220005 -0.121076 -0.105196 0.018415 -0.157361 -0.003512 0.104930 -0.005045 0.001638 0.157253 0.393676 0.477052 -0.070769 0.079888 0.057155 -0.150227 -0.181276 0.214972 0.231209 -0.162269 -0.193647 -0.137928 -0.125782 -0.049439 -0.050858 -0.001604 -0.000194</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">-6.74477903e-01 1.49858891e-01 5.73014357e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06667021e+02 8.99695297e+00 2.64200520e+02 3.49737618e+01 3.26554017e+00 2.31707359e+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">-10.1581 -3.8231 -0.0006 -0.0005 -0.0002 3.9317 21.0516 26.3667 39.0884</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">20.7757 26.1779 38.6236 49.6482 55.1762 78.8397 95.2977 118.1358 135.7129 146.8444 174.1613 181.8715 189.4144 216.7247 223.9742 227.5497 247.4050 280.4235 320.2936 332.5540 349.4525 374.4105 397.8546 422.7869 424.2508 435.9001 463.7902 466.1802 508.2521 516.8255 533.0602 553.3242 572.4215 574.5482 576.7578 582.6304 601.0603 624.0864 636.4931 650.5718 681.6206 724.4613 744.2215 747.2893 748.4697 753.3113 760.3955 764.7976 787.9697 800.8708 820.3967 835.4690 836.7203 844.1614 847.0252 851.9247 865.0826 867.0269 869.1589 928.0152 931.6770 937.2984 938.6384 968.4276 970.7115 982.0966 1001.8353 1011.1434 1012.1078 1043.1109 1054.4918 1073.3991 1075.1634 1094.8932 1101.4525 1110.5826 1116.3207 1122.5238 1131.5782 1136.1046 1162.2655 1166.4569 1167.2913 1204.7636 1222.5477 1226.1895 1236.6768 1246.1468 1251.9979 1255.2155 1263.1080 1275.0320 1291.1419 1293.1144 1300.3913 1306.6650 1315.1589 1335.9445 1342.2083 1349.9006 1352.2914 1354.7915 1385.3793 1389.2777 1391.6703 1418.3455 1420.6951 1459.4769 1460.0496 1460.5216 1465.1316 1470.9996 1475.0134 1475.8799 1480.5815 1481.7732 1548.5683 1554.3434 1582.8017 1585.2573 1609.0273 1629.9845 1630.6696 2960.0710 2965.5770 2973.2286 2980.4536 2987.6849 2988.3974 3012.5740 3031.7637 3040.9080 3051.0418 3083.7813 3092.5355 3119.8873 3121.7035 3127.8618 3131.1084 3142.1042 3144.3575 3160.8497 3161.3412 3221.1377 3223.8316 3610.4863 3613.1447</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">5.0245 4.9304 4.5728 4.8876 3.9702 3.9611 5.6077 3.3354 6.2596 4.9025 3.4956 1.2065 3.6832 4.0236 3.5009 3.1238 4.1072 3.0703 3.2654 3.1957 2.7018 5.6374 4.5213 2.8745 2.8804 4.4293 3.2311 3.7176 1.2602 1.2867 4.8024 6.5295 4.0179 3.4369 2.8986 3.4423 5.4117 3.1063 4.2400 3.2173 3.6586 2.8624 3.4232 1.4845 1.3654 4.9930 4.1813 3.7411 3.3057 2.1636 1.6034 1.8395 1.7014 1.8498 1.6807 1.5790 2.9414 3.9489 4.9247 1.3861 1.3845 2.3234 1.7716 1.2986 1.3002 1.7162 1.9415 2.1153 2.1168 3.0016 2.8168 2.3086 1.4906 1.6334 1.7268 3.5402 1.9616 1.7744 1.4434 1.4991 1.7603 1.1015 1.1278 1.5303 1.6105 1.7621 2.5387 1.4568 1.7118 1.4226 1.3755 1.4456 1.3881 2.1509 2.1635 1.3624 1.3217 1.4763 1.8877 1.4853 1.7600 1.7152 4.3582 5.1389 1.2269 2.5236 2.3010 3.3252 3.8744 1.1547 1.0675 1.0771 1.0659 1.0855 3.0058 3.0160 5.5683 5.5928 6.0349 6.1748 8.9541 6.8625 6.8254 1.0796 1.0788 1.0639 1.0633 1.0580 1.0411 1.0845 1.0988 1.0989 1.1025 1.0998 1.0992 1.0852 1.0848 1.0884 1.0889 1.0947 1.0953 1.1002 1.1000 1.0982 1.0994 1.0809 1.0808</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0013 0.0020 0.0040 0.0071 0.0071 0.0145 0.0300 0.0274 0.0679 0.0623 0.0625 0.0235 0.0779 0.1113 0.1035 0.0953 0.1481 0.1423 0.1974 0.2082 0.1944 0.4656 0.4217 0.3027 0.3055 0.4959 0.4095 0.4760 0.1918 0.2025 0.8040 1.1779 0.7757 0.6685 0.5681 0.6885 1.1519 0.7128 1.0121 0.8023 1.0015 0.8852 1.1171 0.4884 0.4507 1.6694 1.4244 1.2893 1.2093 0.8176 0.6358 0.7565 0.7018 0.7767 0.7105 0.6752 1.2969 1.7490 2.1919 0.7033 0.7081 1.2026 0.9196 0.7176 0.7219 0.9753 1.1481 1.2742 1.2776 1.9243 1.8454 1.5672 1.0152 1.1537 1.2343 2.5726 1.4402 1.3173 1.0889 1.1400 1.4010 0.8830 0.9054 1.3087 1.4182 1.5609 2.2876 1.3329 1.5810 1.3206 1.2930 1.3847 1.3634 2.1191 2.1556 1.3705 1.3469 1.5524 2.0036 1.5947 1.8963 1.8549 4.9283 5.8438 1.4000 2.9911 2.7364 4.1731 4.8662 1.4513 1.3501 1.3732 1.3663 1.3932 3.8822 3.9017 7.8674 7.9610 8.9079 9.1427 13.6583 10.7424 10.6933 5.5735 5.5899 5.5413 5.5653 5.5643 5.4782 5.7992 5.9508 5.9873 6.0467 6.1622 6.1940 6.2234 6.2284 6.2736 6.2898 6.3680 6.3802 6.4761 6.4770 6.7135 6.7321 8.3016 8.3134</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.2137 0.1694 1.1421 0.8382 1.4937 1.6867 3.0041 1.0522 2.7214 0.3893 0.0921 0.3308 0.5713 8.8451 5.6142 1.9924 0.4361 4.9890 0.7856 3.4930 0.4287 1.2461 4.5402 8.9998 11.3073 4.2244 3.0383 6.6954 88.4948 76.1021 5.1195 1.2379 4.9321 2.4398 14.9249 13.3097 6.2841 1.0646 1.9573 0.7135 5.0405 3.7209 8.0634 91.3249 93.5614 11.4187 6.5723 13.1096 13.7788 18.3096 15.5401 14.9992 17.7165 0.9941 0.7768 0.0308 12.9023 1.0202 1.9483 1.8529 2.5814 2.6928 8.5983 0.1018 0.0327 7.5695 21.5041 8.3109 15.2308 6.0209 5.9245 14.9386 3.1098 33.4478 22.6832 15.8608 12.0653 7.3692 3.0925 11.7592 12.7529 2.9759 0.7421 6.2121 24.8601 15.5444 0.7777 3.2037 1.6890 9.2627 4.0975 2.2219 3.5502 0.6932 0.2035 12.1869 1.7484 1.4993 11.5062 8.1749 32.5497 4.1158 53.7391 34.8807 20.6567 3.7854 4.2488 17.7828 16.5689 9.9593 4.6751 16.9993 6.7035 16.1096 2.4950 0.8784 9.2479 4.1809 0.7213 0.8195 125.1332 1.6786 4.3245 10.1898 12.0227 57.8188 24.1310 30.9152 28.8017 28.0806 31.4640 27.6574 59.7796 24.9940 30.0490 8.1656 0.6191 3.3715 7.1934 39.8551 34.6808 26.0593 33.4274 0.2262 5.1354 60.6536 62.7994</array>
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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="51">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 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 dataType="xsd:double" dictRef="cc:atomicmass" size="51">15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">356.18886</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99802 -0.06264 -0.00526 0.06269 0.99798 0.01032 0.00461 -0.01063 0.99993</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.00987 0.00875 0.00569</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.20557 0.18242 0.11854</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1103894.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="147">29.89 37.66 55.57 71.43 79.39 113.43 137.11 169.97 195.26 211.28 250.58 261.67 272.52 311.82 322.25 327.39 355.96 403.47 460.83 478.47 502.78 538.69 572.42 608.30 610.40 627.16 667.29 670.73 731.26 743.60 766.95 796.11 823.59 826.65 829.82 838.27 864.79 897.92 915.77 936.03 980.70 1042.34 1070.77 1075.18 1076.88 1083.85 1094.04 1100.37 1133.71 1152.27 1180.37 1202.05 1203.85 1214.56 1218.68 1225.73 1244.66 1247.46 1250.52 1335.21 1340.47 1348.56 1350.49 1393.35 1396.64 1413.02 1441.42 1454.81 1456.20 1500.80 1517.18 1544.38 1546.92 1575.31 1584.74 1597.88 1606.13 1615.06 1628.09 1634.60 1672.24 1678.27 1679.47 1733.38 1758.97 1764.21 1779.30 1792.93 1801.34 1805.97 1817.33 1834.48 1857.66 1860.50 1870.97 1880.00 1892.22 1922.12 1931.14 1942.20 1945.64 1949.24 1993.25 1998.86 2002.30 2040.68 2044.06 2099.86 2100.68 2101.36 2108.00 2116.44 2122.21 2123.46 2130.22 2131.94 2228.04 2236.35 2277.30 2280.83 2315.03 2345.18 2346.17 4258.88 4266.80 4277.81 4288.20 4298.61 4299.63 4334.42 4362.03 4375.18 4389.76 4436.87 4449.46 4488.82 4491.43 4500.29 4504.96 4520.78 4524.02 4547.75 4548.46 4634.49 4638.37 5194.68 5198.50</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.420451</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.443268</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.444212</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.367567</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1111.795456</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1111.772639</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1111.771695</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1111.848340</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">278.155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">92.838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">161.312</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.505</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.535</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">276.377</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">86.876</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">82.273</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.559</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.100</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.328</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.831</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.623</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.548</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.131</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.863</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.390</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.309</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.234</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.986</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.927</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.898</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.749</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.531</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.309</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.248</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.576</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.169</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.525</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.062</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.475</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.971</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.417</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.878</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.392</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.330</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.325</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.748</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.232</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.638</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.213</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.177</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.580</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.132</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.537</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.091</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.500</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.086</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.496</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.082</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.491</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.069</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.481</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.030</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.448</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.211347e+25</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">24.324995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">56.010371</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.614457e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.788492</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">20.236250</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.264226e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.421976</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.392316</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.130175e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.114528</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.381806</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7144 0.3809 1.4565</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2815</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.8643 -152.9434 -146.5559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9099 -6.7872 10.8942</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7431 -1.8222 4.5653 7.9099 -6.7872 10.8942</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.7319 13.2151 36.6940 53.9518 51.5578 29.2226 -34.6406 5.0120 -2.8519 23.7810</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5912.7495 -5215.4997 -1369.0786 170.9640 -121.1980 82.7646 -33.5061 -55.1341 85.0572 -1935.7873 -1145.1840 -1148.3405 186.6649 73.5278 -5.4342</array>
                  </list>
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                        x3="1.575852"
                        y3="1.630214"
                        z3="-0.132156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.349912"
                        y3="0.362437"
                        z3="-0.167954"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.363316"
                        y3="0.161155"
                        z3="1.432872"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.45141"
                        y3="0.68553"
                        z3="1.906234"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.788438"
                        y3="2.170726"
                        z3="0.424829"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.320694"
                        y3="1.05225"
                        z3="0.645343"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.887111"
                        y3="2.373368"
                        z3="-1.127704"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.679892"
                        y3="0.071585"
                        z3="-1.520247"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.329045"
                        y3="3.407176"
                        z3="0.007951"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.587809"
                        y3="1.437261"
                        z3="0.154892"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.420283"
                        y3="3.607324"
                        z3="-1.548702"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.939885"
                        y3="0.455709"
                        z3="-2.017114"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.629545"
                        y3="4.117866"
                        z3="-0.989194"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.886278"
                        y3="1.12902"
                        z3="-1.187773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.301101"
                        y3="-1.802646"
                        z3="2.01654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.071573"
                        y3="-0.701685"
                        z3="-0.855769"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.886679"
                        y3="-2.37013"
                        z3="0.810239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.896057"
                        y3="-3.773448"
                        z3="1.279163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.532837"
                        y3="-2.277779"
                        z3="-1.572197"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.101269"
                        y3="-2.572951"
                        z3="-1.564816"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.761668"
                        y3="-4.121381"
                        z3="-1.0173"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.527898"
                        y3="-5.026997"
                        z3="-0.610124"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.436296"
                        y3="-4.404381"
                        z3="-2.276009"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.125675"
                        y3="-4.746201"
                        z3="-0.582502"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.012031"
                        y3="-4.199736"
                        z3="-2.289116"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.834368"
                        y3="-3.187406"
                        z3="-1.057932"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.558997"
                        y3="-0.679101"
                        z3="2.095793"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.814078"
                        y3="0.750049"
                        z3="2.786242"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.099741"
                        y3="1.338395"
                        z3="1.921904"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.18021"
                        y3="1.704652"
                        z3="2.693832"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.052032"
                        y3="2.000983"
                        z3="-1.551962"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.963509"
                        y3="-0.439635"
                        z3="-2.174177"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.254882"
                        y3="3.805532"
                        z3="0.438574"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.314913"
                        y3="1.960068"
                        z3="0.786682"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.898972"
                        y3="4.191034"
                        z3="-2.315633"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.202795"
                        y3="0.237972"
                        z3="-3.058287"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.019312"
                        y3="5.080964"
                        z3="-1.338053"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.858974"
                        y3="1.414331"
                        z3="-1.603767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.26959999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,24,25,26,27,8,9,20,21,6,22,23,16,17,7,14,15,4,11,12,18,19,5,10,2,3,1/E:(2,3)(4,5)(8,9)(11,12)(13,14)(16,17)(19,20)(21,22)(25,26)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:51O1NNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s6;s7s8;s1s4s7;s5;s5;s7;s11;s12;s2s11;s3s12;s2s14;s3s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s6;s6;s7;s8;s8;s9;s9;s13;s13;s13;s16;s17;s2;s3;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
