<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.04274"
                        y3="-0.37297"
                        z3="-0.46716"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.53667"
                        y3="-0.79954"
                        z3="-0.15601"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.39611"
                        y3="0.65718"
                        z3="0.07108"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.28787"
                        y3="-1.33735"
                        z3="-0.37284"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06072"
                        y3="0.99285"
                        z3="0.00347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9504"
                        y3="-1.15146"
                        z3="-0.07278"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.72569"
                        y3="1.22753"
                        z3="0.26597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.63601"
                        y3="0.10147"
                        z3="0.17895"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66714"
                        y3="-0.24106"
                        z3="-0.26202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.0181"
                        y3="0.21123"
                        z3="0.31794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.03336"
                        y3="-2.74419"
                        z3="-0.61313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.49813"
                        y3="2.34283"
                        z3="0.08544"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.69409"
                        y3="-2.29645"
                        z3="-0.17361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.24767"
                        y3="2.47358"
                        z3="0.4883"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.52895"
                        y3="1.53091"
                        z3="0.55518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.76602"
                        y3="-1.00813"
                        z3="0.20559"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.99085"
                        y3="0.21493"
                        z3="0.41535"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.11751"
                        y3="-2.19995"
                        z3="-0.02827"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.66872"
                        y3="2.6031"
                        z3="0.63177"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.48693"
                        y3="-1.08724"
                        z3="-1.53671"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.60857"
                        y3="-3.43733"
                        z3="-1.65439"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.9674"
                        y3="-3.41742"
                        z3="0.1931"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.14367"
                        y3="3.18242"
                        z3="1.15708"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.36804"
                        y3="2.82295"
                        z3="-0.90857"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.37557"
                        y3="0.15059"
                        z3="0.09651"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.58071"
                        y3="0.81366"
                        z3="1.64801"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.86833"
                        y3="-1.21509"
                        z3="-1.83158"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.80288"
                        y3="-0.58113"
                        z3="-1.05452"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.30998"
                        y3="-4.7809"
                        z3="-1.89011"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.25987"
                        y3="-4.76176"
                        z3="-0.04742"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.66228"
                        y3="4.47609"
                        z3="1.23588"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.88242"
                        y3="4.11892"
                        z3="-0.82365"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.31276"
                        y3="0.79166"
                        z3="0.96422"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.62618"
                        y3="-5.4450"
                        z3="-1.09053"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.53477"
                        y3="4.94657"
                        z3="0.24861"/>
                  <atom elementType="C"
                        id="a36"
                        x3="3.5105"
                        y3="1.40206"
                        z3="2.46921"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.88922"
                        y3="1.41128"
                        z3="2.1142"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.23822"
                        y3="-3.26532"
                        z3="-0.35369"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.62158"
                        y3="3.35854"
                        z3="0.55016"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.6010"
                        y3="1.66397"
                        z3="0.67012"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.84682"
                        y3="-0.97003"
                        z3="0.30881"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.69233"
                        y3="-3.12226"
                        z3="-0.11013"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.06432"
                        y3="3.60321"
                        z3="0.80798"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.73879"
                        y3="-1.55637"
                        z3="-2.19725"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.34482"
                        y3="-2.91946"
                        z3="-2.2697"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.44534"
                        y3="-2.8922"
                        z3="1.01769"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.54283"
                        y3="2.81688"
                        z3="1.92077"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.62379"
                        y3="2.18861"
                        z3="-1.75452"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.52042"
                        y3="0.78567"
                        z3="1.93068"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.15408"
                        y3="-1.81051"
                        z3="-2.70159"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.86676"
                        y3="-0.63408"
                        z3="-1.28665"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.81109"
                        y3="-5.31359"
                        z3="-2.69671"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.97851"
                        y3="-5.28108"
                        z3="0.5840"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.38328"
                        y3="5.12199"
                        z3="2.06656"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.55185"
                        y3="4.4873"
                        z3="-1.59879"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.3686"
                        y3="0.77339"
                        z3="0.69373"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.85509"
                        y3="-6.49207"
                        z3="-1.27481"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.9360"
                        y3="5.9552"
                        z3="0.31151"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.2029"
                        y3="1.86833"
                        z3="3.40673"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.59977"
                        y3="1.90784"
                        z3="2.77658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a60" order="S"/>
               </bondArray>
               <formula concise="C 36 H 23 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3918999999996</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/C36H23N/c1-3-13-26(14-4-1)32-34-28-20-9-17-25-18-10-21-29(31(25)28)35(34)33(27-15-5-2-6-16-27)36(32)37-23-11-19-24-12-7-8-22-30(24)37/h1-23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,29,30,31,32,37,36,18,19,27,33,21,22,23,24,16,15,28,13,14,26,20,25,10,11,12,6,7,17,8,4,5,2,3,9,1/E:(1,2)(3,4,5,6)(9,10)(13,14,15,16)(17,18)(20,21)(26,27)(28,29)(32,33)(34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:60NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6s7;s1s4s5;s8;s4;s5;s6;s7;s10;s10;s1;s13s16;s14s15;s1;s11;s11;s12;s12;s17;s17;s20;s25s27;s21;s22;s23;s24;s25;s29s30;s31s32;s26;s33s36;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/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-11181.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=000143475.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">000143475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">9 17 20 3 4 6 5 7 9 11 9 12 8 13 8 14 10 15 16 21 22 23 24 18 38 19 39 19 40 18 41 25 26 42 43 27 44 29 45 30 46 31 47 32 48 28 33 36 49 28 50 51 34 52 34 53 35 54 35 55 37 56 57 58 37 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.3971 1.4224 1.3607 1.481 1.3769 1.4592 1.3786 1.4598 1.4581 1.4629 1.457 1.4634 1.4503 1.369 1.4506 1.3691 1.3934 1.4349 1.4349 1.406 1.4056 1.4068 1.4055 1.4341 1.0858 1.4341 1.0858 1.3768 1.0864 1.3768 1.0864 1.4224 1.4304 1.0898 1.0898 1.4183 1.1028 1.3964 1.0904 1.3967 1.0882 1.396 1.09 1.3969 1.0879 1.4293 1.4291 1.373 1.0977 1.3708 1.0923 1.0902 1.3988 1.0888 1.3987 1.0885 1.399 1.0886 1.3984 1.0884 1.3732 1.0901 1.0875 1.0873 1.4237 1.0913 1.091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">9 9 17 3 3 4 2 2 5 2 2 9 3 3 9 2 2 8 3 3 8 6 6 7 1 1 4 8 8 15 4 4 21 5 5 23 6 6 18 7 7 19 10 10 19 10 10 18 1 1 25 13 13 16 14 14 15 1 1 27 11 11 29 11 11 30 12 12 31 12 12 32 17 17 28 17 17 36 20 20 28 25 25 27 21 21 34 22 22 34 23 23 35 24 24 35 25 25 37 29 29 30 31 31 32 26 26 37 33 33 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">17 20 20 4 6 6 5 7 7 9 11 11 9 12 12 8 13 13 8 14 14 7 10 10 4 5 5 15 16 16 21 22 22 23 24 24 18 38 38 19 39 39 19 40 40 18 41 41 25 26 26 16 42 42 15 43 43 27 44 44 29 45 45 30 46 46 31 47 47 32 48 48 28 33 33 36 49 49 28 50 50 27 51 51 34 52 52 34 53 53 35 54 54 35 55 55 37 56 56 30 57 57 32 58 58 37 59 59 36 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">121.7473 119.1054 119.1468 108.7998 108.6879 142.5121 108.8998 108.5614 142.529 106.7617 126.9167 126.2771 106.6567 126.2848 126.9196 105.0437 136.367 118.5891 105.0855 136.4264 118.4879 112.6056 123.6616 123.7325 124.2457 126.7707 108.868 116.2371 116.2484 127.5144 119.7025 120.8176 119.4769 119.8029 120.7902 119.3963 118.3884 122.0346 119.5763 118.438 122.0846 119.4756 120.1994 118.782 121.0185 120.2247 118.7718 121.0035 119.4132 121.099 119.4212 122.8867 117.3195 119.7937 122.9037 117.3046 119.7917 121.9175 118.2082 119.8604 120.1154 119.4778 120.4054 120.093 119.691 120.2036 120.1639 119.4901 120.345 120.1226 119.7552 120.1112 119.6511 118.8181 121.5051 120.0415 119.2222 120.7326 120.2964 118.0042 121.6855 119.3041 119.2144 121.4757 120.2253 119.827 119.9472 120.2467 119.8403 119.9116 120.2316 119.8479 119.92 120.2746 119.8138 119.9106 120.5724 118.4913 120.9358 119.8397 120.0727 120.086 119.8079 120.0835 120.1073 120.6257 120.4013 118.9729 120.3023 120.8601 118.8339</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="176">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="176">17 17 20 20 9 9 20 20 9 9 17 17 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 11 11 2 2 9 9 3 3 12 12 3 3 9 9 2 2 13 13 2 2 8 8 3 3 14 14 3 3 8 8 6 6 7 7 8 8 16 16 8 8 15 15 4 4 22 22 4 4 21 21 5 5 24 24 5 5 23 23 6 6 38 38 7 7 39 39 10 10 40 40 10 10 41 41 1 1 26 26 1 1 25 25 1 1 44 44 11 11 45 45 11 11 46 46 12 12 47 47 12 12 48 48 17 17 33 33 17 17 28 28 17 17 49 49 20 20 50 50 21 21 52 52 22 22 53 53 23 23 54 54 24 24 55 55 25 25 56 56 26 26 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="176">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="176">9 9 9 9 17 17 17 17 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 28 28 28 28 33 33 33 33 36 36 36 36 28 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="176">4 5 4 5 25 26 25 26 27 44 27 44 5 7 5 7 9 11 9 11 8 13 8 13 9 12 9 12 8 14 8 14 1 5 1 5 21 22 21 22 1 4 1 4 23 24 23 24 7 10 7 10 18 38 18 38 6 10 6 10 19 39 19 39 15 16 15 16 19 40 19 40 18 41 18 41 29 45 29 45 30 46 30 46 31 47 31 47 32 48 32 48 16 42 16 42 15 43 15 43 14 43 14 43 13 42 13 42 28 33 28 33 36 49 36 49 28 50 28 50 34 52 34 52 34 53 34 53 35 54 35 54 35 55 35 55 27 51 27 51 37 56 37 56 37 59 37 59 25 51 25 51 30 57 30 57 29 57 29 57 32 58 32 58 31 58 31 58 36 60 36 60 33 60 33 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="176">-135.147 49.2032 44.5912 -131.0586 -174.4833 8.5017 5.7786 -171.2364 177.4637 -1.1744 -2.7912 178.5707 -0.5733 178.5535 179.5483 -1.3249 1.0777 178.7622 -179.1116 -1.4272 0.9763 -179.149 -178.8345 1.0401 -0.1943 175.7468 -178.8335 -2.8924 1.0933 -178.7412 179.7352 -0.0992 -177.5311 -1.2126 4.7653 -178.9162 54.5754 -124.7883 -128.1752 52.4611 177.0581 0.8574 1.1506 -175.0501 52.0405 -126.7663 -132.8253 48.368 -0.2979 179.5256 179.8006 -0.3759 -179.7146 0.6019 0.1476 -179.536 -0.5 179.6766 179.3702 -0.4532 -179.836 0.672 0.3458 -179.1461 -179.5964 0.3266 0.2078 -179.8693 0.1245 -179.9902 -179.7884 0.0969 -0.0652 179.9091 179.8477 -0.178 -179.9044 -0.3415 -0.5322 179.0307 179.8172 1.0947 0.4522 -178.2704 -179.3862 0.2502 -0.5628 179.0736 179.3317 0.5362 0.5202 -178.2753 0.102 -179.9072 179.7935 -0.2156 -0.0287 -179.9893 179.4769 -0.4838 -0.2195 179.7401 179.8978 -0.1425 -0.1471 179.8622 179.8792 -0.1115 -4.2951 177.5214 172.7706 -5.4129 -178.5073 2.1748 4.4779 -174.84 -1.8323 179.4993 176.7837 -1.8846 0.1496 179.9001 -179.4092 0.3412 0.0107 -179.5579 178.7266 -0.842 0.1496 179.9027 -179.4837 0.2694 -0.0646 -179.7014 178.7266 -0.9102 -0.2521 -179.3941 177.8812 -1.2608 2.6569 -177.5764 -175.4915 4.2752 -0.6903 179.4576 178.6171 -1.2349 3.3164 -177.5617 -178.0653 1.0566 0.3161 179.8538 -179.4341 0.1036 -0.3964 -179.934 179.1719 -0.3658 0.3099 179.8993 -179.443 0.1464 -0.3526 -179.9419 179.2839 -0.3054 1.1239 -179.5889 -178.6371 0.6502 -2.1471 178.5513 177.707 -1.5945</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="176">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36046 NPrTT= 187201 LenC2= 29778 LenP2D= 89959.</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= 416 RedAO= T EigKep= 7.21D-05 NBF= 416</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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 9 out of a maximum of 360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00812 0.01286 0.01413 0.01522 0.01564 0.01625 0.01636 0.01677 0.01698 0.01699 0.01733 0.01752 0.01756 0.01791 0.01792 0.01801 0.01821 0.01858 0.01863 0.01926 0.01931 0.01938 0.01948 0.01962 0.01998 0.02017 0.02018 0.02037 0.02039 0.02053 0.02068 0.02071 0.02074 0.02078 0.02085 0.02100 0.02103 0.02103 0.02105 0.02106 0.02113 0.02114 0.02119 0.02120 0.02122 0.02124 0.02131 0.02138 0.02183 0.02188 0.02256 0.02260 0.02268 0.02341 0.03125 0.03333 0.04530 0.14496 0.15791 0.15896 0.15989 0.15994 0.15995 0.15996 0.15998 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16017 0.16026 0.16043 0.16106 0.21471 0.21955 0.21994 0.22001 0.22002 0.22032 0.22061 0.22226 0.22414 0.22602 0.23285 0.23426 0.23555 0.23771 0.24346 0.24383 0.24744 0.24825 0.24869 0.24922 0.24939 0.24977 0.24995 0.25168 0.25281 0.28662 0.30784 0.33157 0.33503 0.33806 0.33945 0.34141 0.34547 0.34664 0.34702 0.34770 0.34782 0.34802 0.34830 0.34831 0.34845 0.34957 0.34975 0.34985 0.34991 0.35037 0.35091 0.35107 0.35124 0.35193 0.35235 0.35293 0.35299 0.35646 0.36301 0.36430 0.37066 0.37266 0.37553 0.37650 0.38384 0.38699 0.38984 0.39323 0.39951 0.40194 0.40677 0.41341 0.41498 0.41584 0.41632 0.41717 0.42249 0.43060 0.43985 0.44852 0.45015 0.45312 0.45440 0.45841 0.45898 0.45919 0.46152 0.46206 0.47418 0.48224 0.48349 0.48403 0.49508 0.49648 0.50058 0.50127 0.51245 0.51573</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.44415660D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083752 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="354">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="354">2.69721 2.69734 2.61242 2.76524 2.67681 2.77674 2.67577 2.77994 2.74965 2.79443 2.75944 2.79441 2.73011 2.65229 2.73022 2.65202 2.67990 2.71971 2.71968 2.69301 2.69453 2.69251 2.69255 2.71308 2.06799 2.71384 2.06775 2.65311 2.07220 2.65388 2.07223 2.72941 2.68428 2.07213 2.07218 2.65530 2.05964 2.66633 2.07115 2.66678 2.07163 2.66561 2.07135 2.66652 2.07119 2.70542 2.70771 2.64723 2.06348 2.64984 2.06501 2.06817 2.67455 2.07170 2.67374 2.07172 2.67413 2.07183 2.67326 2.07176 2.63982 2.07100 2.07061 2.07063 2.69579 2.06837 2.06916 2.12576 2.07419 2.08234 1.90893 1.89405 2.47990 1.90963 1.89185 2.48121 1.83464 2.22626 2.21790 1.83231 2.21965 2.22590 1.84084 2.38424 2.05810 1.84082 2.38617 2.05619 1.95521 2.16332 2.16465 2.14963 2.19029 1.93896 2.03653 2.03635 2.21030 2.10058 2.12738 2.05521 2.09830 2.13024 2.05463 2.07676 2.12198 2.08436 2.07762 2.12272 2.08275 2.09125 2.09276 2.09918 2.09231 2.09224 2.09864 2.07780 2.10832 2.09632 2.13936 2.06508 2.07873 2.13997 2.06454 2.07867 2.13164 2.01137 2.13876 2.11476 2.07504 2.09313 2.11347 2.08316 2.08601 2.11565 2.07552 2.09170 2.11365 2.08543 2.08363 2.08889 2.06488 2.12853 2.09218 2.08299 2.10802 2.09965 2.06105 2.12130 2.07927 2.08940 2.11445 2.10085 2.08769 2.09463 2.10178 2.08754 2.09379 2.10047 2.08790 2.09480 2.10226 2.08746 2.09342 2.11004 2.06743 2.10561 2.08029 2.10161 2.10128 2.07969 2.10193 2.10156 2.10652 2.08372 2.09293 2.09289 2.09856 2.09144 -2.27371 0.97644 0.82222 -2.21081 -3.06965 0.11347 0.11780 -2.98226 3.13602 0.05018 -0.05008 -3.13591 -0.01538 3.10021 3.10565 -0.06194 0.02283 3.06886 -3.08703 -0.04100 0.04919 -3.09559 -3.12397 0.01443 0.00082 3.03768 -3.10055 -0.06369 0.04876 -3.09102 -3.13281 0.01059 -3.06983 -0.02292 0.16672 -3.06957 0.79580 -2.33991 -2.46151 0.68597 3.05800 0.01377 0.02164 -3.02259 0.79929 -2.33633 -2.47000 0.67756 -0.01892 3.12092 3.12516 -0.01819 -3.13260 0.02212 0.00551 -3.12295 -0.01831 3.12504 3.12188 -0.01796 -3.13729 0.01891 0.00627 -3.12071 -3.12491 0.01589 0.01472 -3.12767 -0.00013 3.13921 -3.14083 -0.00149 -0.00126 3.13947 3.13945 -0.00301 -3.13563 0.02999 0.00031 -3.11725 3.13828 0.03226 0.00243 -3.10359 -3.13765 0.03073 -0.00177 -3.11658 3.14029 0.03195 0.00453 -3.10381 0.00849 -3.13642 3.13725 -0.00767 0.00769 -3.13648 3.13501 -0.00916 -0.01094 3.13325 3.13292 -0.00608 -0.01075 3.13419 3.13171 -0.00653 -0.09273 3.09332 3.00763 -0.08951 -3.11483 0.02881 0.06873 -3.07081 -0.04617 -3.13635 3.03559 -0.05458 -0.00352 -3.13870 3.11379 -0.02139 -0.00197 -3.13036 3.10399 -0.02439 -0.00248 -3.13725 3.11208 -0.02269 -0.00306 -3.13350 3.10532 -0.02512 -0.00103 -3.13100 3.09443 -0.03554 0.04377 -3.11368 -3.05230 0.07344 -0.00083 -3.13754 3.13869 0.00198 0.07060 -3.08279 -3.12421 0.00558 0.00397 3.14074 3.13912 -0.00730 -0.00125 -3.13803 3.12708 -0.00969 0.00402 -3.14133 3.13876 -0.00659 -0.00128 -3.13912 3.12912 -0.00872 0.02276 3.13806 -3.10263 0.01267 -0.04540 3.12238 3.09129 -0.02412</array>
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                     </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">0.000049 0.000009 0.004451 0.000838</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">-1.648067e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">9 17 20 3 4 6 5 7 9 11 9 12 8 13 8 14 10 15 16 21 22 23 24 18 38 19 39 19 40 18 41 25 26 42 43 27 44 29 45 30 46 31 47 32 48 28 33 36 49 28 50 51 34 52 34 53 35 54 35 55 37 56 57 58 37 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4273 1.4274 1.3824 1.4633 1.4165 1.4694 1.416 1.4711 1.4551 1.4787 1.4602 1.4787 1.4447 1.4035 1.4448 1.4034 1.4181 1.4392 1.4392 1.4251 1.4259 1.4248 1.4248 1.4357 1.0943 1.4361 1.0942 1.404 1.0966 1.4044 1.0966 1.4443 1.4205 1.0965 1.0966 1.4051 1.0899 1.411 1.096 1.4112 1.0963 1.4106 1.0961 1.4111 1.096 1.4316 1.4329 1.4009 1.0919 1.4022 1.0928 1.0944 1.4153 1.0963 1.4149 1.0963 1.4151 1.0964 1.4146 1.0963 1.3969 1.0959 1.0957 1.0957 1.4265 1.0945 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">9 9 17 3 3 4 2 2 5 2 2 9 3 3 9 2 2 8 3 3 8 6 6 7 1 1 4 8 8 15 4 4 21 5 5 23 6 6 18 7 7 19 10 10 19 10 10 18 1 1 25 13 13 16 14 14 15 1 1 27 11 11 29 11 11 30 12 12 31 12 12 32 17 17 28 17 17 36 20 20 28 25 25 27 21 21 34 22 22 34 23 23 35 24 24 35 25 25 37 29 29 30 31 31 32 26 26 37 33 33 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">17 20 20 4 6 6 5 7 7 9 11 11 9 12 12 8 13 13 8 14 14 7 10 10 4 5 5 15 16 16 21 22 22 23 24 24 18 38 38 19 39 39 19 40 40 18 41 41 25 26 26 16 42 42 15 43 43 27 44 44 29 45 45 30 46 46 31 47 47 32 48 48 28 33 33 36 49 49 28 50 50 27 51 51 34 52 52 34 53 53 35 54 54 35 55 55 37 56 56 30 57 57 32 58 58 37 59 59 36 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">121.7971 118.8424 119.3095 109.3735 108.5211 142.0877 109.4136 108.3952 142.1629 105.1171 127.5554 127.0763 104.9835 127.1766 127.5345 105.4725 136.6069 117.9204 105.4714 136.7173 117.8112 112.0253 123.949 124.0256 123.1647 125.4943 111.0944 116.6845 116.6744 126.6411 120.3546 121.8898 117.7548 120.2237 122.0536 117.7219 118.9898 121.5808 119.4252 119.0389 121.6231 119.3328 119.8197 119.9061 120.2741 119.8806 119.8764 120.243 119.0491 120.7976 120.1104 122.5764 118.3206 119.1027 122.6113 118.2896 119.099 122.1341 115.2428 122.5422 121.167 118.8912 119.9275 121.0932 119.3563 119.5194 121.2179 118.9186 119.8457 121.1035 119.4861 119.3833 119.6845 118.3089 121.9556 119.8729 119.3466 120.7805 120.3008 118.0897 121.5418 119.1334 119.714 121.1492 120.3699 119.6156 120.0135 120.4232 119.6072 119.9653 120.3482 119.6276 120.023 120.4506 119.6025 119.9439 120.8964 118.4549 120.6423 119.1916 120.4134 120.3945 119.1573 120.4317 120.4107 120.6948 119.3886 119.916 119.9136 120.2386 119.8307</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="175">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="175">17 17 20 20 9 9 20 20 9 9 17 17 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 11 11 2 2 9 9 3 3 12 12 3 3 9 9 2 2 13 13 2 2 8 8 3 3 14 14 3 3 8 8 6 6 7 7 8 8 16 16 8 8 15 15 4 4 22 22 4 4 21 21 5 5 24 24 5 5 23 23 6 6 38 38 7 7 39 39 10 10 40 40 10 10 41 41 1 1 26 26 1 1 25 25 1 1 44 44 11 11 45 45 11 11 46 46 12 12 47 47 12 12 48 48 17 17 33 33 17 17 28 28 17 17 49 49 20 20 50 50 21 21 52 52 22 22 53 53 23 23 54 54 24 24 55 55 25 25 56 56 26 26 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="175">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="175">9 9 9 9 17 17 17 17 20 20 20 20 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 28 28 28 28 33 33 33 33 36 36 36 36 28 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="175">4 5 4 5 25 26 25 26 27 44 27 44 5 7 5 7 9 11 9 11 8 13 8 13 9 12 9 12 8 14 8 14 1 5 1 5 21 22 21 22 1 4 1 4 23 24 23 24 7 10 7 10 18 38 18 38 6 10 6 10 19 39 19 39 15 16 15 16 19 40 19 40 18 41 18 41 29 45 29 45 30 46 30 46 31 47 31 47 32 48 32 48 16 42 16 42 15 43 15 43 14 43 14 43 13 42 13 42 28 33 28 33 36 49 36 49 28 50 28 50 34 52 34 52 34 53 34 53 35 54 35 54 35 55 35 55 27 51 27 51 37 56 37 56 37 59 37 59 25 51 25 51 30 57 30 57 29 57 29 57 32 58 32 58 31 58 31 58 36 60 36 60 33 60 33</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="175">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="2.042741"
                                 y3="-0.372967"
                                 z3="-0.467155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.536668"
                                 y3="-0.799542"
                                 z3="-0.156007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.396106"
                                 y3="0.657179"
                                 z3="0.071078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.287871"
                                 y3="-1.337346"
                                 z3="-0.372836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.06072"
                                 y3="0.992851"
                                 z3="0.003473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.950396"
                                 y3="-1.151457"
                                 z3="-0.072778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.725689"
                                 y3="1.227527"
                                 z3="0.26597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.636005"
                                 y3="0.101466"
                                 z3="0.178947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.667136"
                                 y3="-0.241057"
                                 z3="-0.262015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.018104"
                                 y3="0.211232"
                                 z3="0.31794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.033356"
                                 y3="-2.744186"
                                 z3="-0.613128">
                              <property dictRef="g:atomicType">
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                           </atom>
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                           </atom>
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                                 id="a26"
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
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                                 y3="-1.215091"
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.309975"
                                 y3="-4.780903"
                                 z3="-1.890114">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.259868"
                                 y3="-4.761763"
                                 z3="-0.047415">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.662278"
                                 y3="4.476093"
                                 z3="1.235877">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.882422"
                                 y3="4.118915"
                                 z3="-0.823652">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.312756"
                                 y3="0.791655"
                                 z3="0.964216">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.626177"
                                 y3="-5.444998"
                                 z3="-1.090529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.534765"
                                 y3="4.946571"
                                 z3="0.248614">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.510495"
                                 y3="1.402059"
                                 z3="2.469214">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="4.889222"
                                 y3="1.411284"
                                 z3="2.114201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.238224"
                                 y3="-3.265318"
                                 z3="-0.353685">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.621582"
                                 y3="3.358537"
                                 z3="0.550158">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.600997"
                                 y3="1.663972"
                                 z3="0.670121">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.84682"
                                 y3="-0.970027"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.692325"
                                 y3="-3.122261"
                                 z3="-0.11013">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.064322"
                                 y3="3.603207"
                                 z3="0.807984">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.738788"
                                 y3="-1.55637"
                                 z3="-2.197246">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.344824"
                                 y3="-2.919458"
                                 z3="-2.269702">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.445343"
                                 y3="-2.892202"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.542834"
                                 y3="2.816879"
                                 z3="1.920774">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.623785"
                                 y3="2.188608"
                                 z3="-1.754522">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.52042"
                                 y3="0.785673"
                                 z3="1.930678">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.154077"
                                 y3="-1.810507"
                                 z3="-2.70159">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.866762"
                                 y3="-0.634076"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.81109"
                                 y3="-5.313593"
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.978514"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.383278"
                                 y3="5.121986"
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
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                                 y3="4.487296"
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                           </atom>
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                                 id="a56"
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                                 id="a57"
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                           </atom>
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                                 id="a58"
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                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.599773"
                                 y3="1.907842"
                                 z3="2.776583">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                           <bond atomRefs2="a37 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 36 H 23 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3918999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C36H23N/c1-3-13-26(14-4-1)32-34-28-20-9-17-25-18-10-21-29(31(25)28)35(34)33(27-15-5-2-6-16-27)36(32)37-23-11-19-24-12-7-8-22-30(24)37/h1-23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,29,30,31,32,37,36,18,19,27,33,21,22,23,24,16,15,28,13,14,26,20,25,10,11,12,6,7,17,8,4,5,2,3,9,1/E:(1,2)(3,4,5,6)(9,10)(13,14,15,16)(17,18)(20,21)(26,27)(28,29)(32,33)(34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:60NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6s7;s1s4s5;s8;s4;s5;s6;s7;s10;s10;s1;s13s16;s14s15;s1;s11;s11;s12;s12;s17;s17;s20;s25s27;s21;s22;s23;s24;s25;s29s30;s31s32;s26;s33s36;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1436296 0.1011341 0.0647956</array>
                  </module>
               </module>
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                        <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">35  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">36  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">37  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  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">6.4106 -0.1569 -0.1956</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4155</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-184.9560 -197.4599 -203.8542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7004 -1.1363 12.5381</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4673 -2.0365 -8.4308 1.7004 -1.1363 12.5381</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">87.8659 -2.7141 -5.6455 2.8899 10.8540 0.8403 45.7779 7.7626 -2.3223 -1.1498</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11094.8535 -7892.1725 -1515.8199 -252.3766 -109.9940 -318.0995 -604.5565 21.0955 -727.2954 -3378.3946 -2362.3836 -1601.5534 -141.0584 9.5634 -60.2589</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="N"
                                 id="a1"
                                 x3="2.048694"
                                 y3="-0.311631"
                                 z3="-0.512589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.561664"
                                 y3="-0.75975"
                                 z3="-0.182697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.434592"
                                 y3="0.677976"
                                 z3="0.058228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.277802"
                                 y3="-1.31337"
                                 z3="-0.410075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.068021"
                                 y3="1.044967"
                                 z3="0.005946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.980222"
                                 y3="-1.127462"
                                 z3="-0.075101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.782568"
                                 y3="1.24004"
                                 z3="0.234644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.682879"
                                 y3="0.112438"
                                 z3="0.161787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.646147"
                                 y3="-0.197619"
                                 z3="-0.273733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.090502"
                                 y3="0.210417"
                                 z3="0.30365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.067303"
                                 y3="-2.737412"
                                 z3="-0.609345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.493459"
                                 y3="2.411328"
                                 z3="0.072816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.736235"
                                 y3="-2.307735"
                                 z3="-0.147961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.340759"
                                 y3="2.51153"
                                 z3="0.437723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.628633"
                                 y3="1.528443"
                                 z3="0.514705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.835281"
                                 y3="-1.01829"
                                 z3="0.220859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.012644"
                                 y3="0.16831"
                                 z3="0.424347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.161463"
                                 y3="-2.231857"
                                 z3="0.007585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.765418"
                                 y3="2.634269"
                                 z3="0.570644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.480017"
                                 y3="-0.95267"
                                 z3="-1.658955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.70692"
                                 y3="-3.549987"
                                 z3="-1.487497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.166509"
                                 y3="-3.347405"
                                 z3="0.063558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.024017"
                                 y3="3.332464"
                                 z3="1.053241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.503112"
                                 y3="2.85886"
                                 z3="-0.827446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.414647"
                                 y3="0.104176"
                                 z3="0.083183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.610354"
                                 y3="0.656281"
                                 z3="1.696256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.843468"
                                 y3="-1.098113"
                                 z3="-1.96592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.820471"
                                 y3="-0.539128"
                                 z3="-1.129698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.397318"
                                 y3="-4.912341"
                                 z3="-1.684853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.478438"
                                 y3="-4.70914"
                                 z3="-0.136108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.541444"
                                 y3="4.642301"
                                 z3="1.132842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.023713"
                                 y3="4.167874"
                                 z3="-0.746532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.364769"
                                 y3="0.645186"
                                 z3="1.009284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.69965"
                                 y3="-5.501586"
                                 z3="-1.012129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.547797"
                                 y3="5.069334"
                                 z3="0.234307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.569551"
                                 y3="1.152568"
                                 z3="2.588461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="4.951387"
                                 y3="1.173271"
                                 z3="2.234705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.263971"
                                 y3="-3.281876"
                                 z3="-0.307907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.718698"
                                 y3="3.410546"
                                 z3="0.483504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.710587"
                                 y3="1.665383"
                                 z3="0.629006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.926769"
                                 y3="-1.00354"
                                 z3="0.32536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.740849"
                                 y3="-3.16125"
                                 z3="-0.046363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.188828"
                                 y3="3.634075"
                                 z3="0.724059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.689034"
                                 y3="-1.286797"
                                 z3="-2.33024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.541958"
                                 y3="-3.094558"
                                 z3="-2.032039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.757796"
                                 y3="-2.756138"
                                 z3="0.772482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.735404"
                                 y3="3.001388"
                                 z3="1.770966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.859797"
                                 y3="2.186043"
                                 z3="-1.615713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.552585"
                                 y3="0.63728"
                                 z3="1.966641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.110262"
                                 y3="-1.612189"
                                 z3="-2.892559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.883434"
                                 y3="-0.59677"
                                 z3="-1.383785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.008399"
                                 y3="-5.513277"
                                 z3="-2.36846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.322673"
                                 y3="-5.155956"
                                 z3="0.401958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.164151"
                                 y3="5.328393"
                                 z3="1.900266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.794753"
                                 y3="4.488908"
                                 z3="-1.456719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.427081"
                                 y3="0.621831"
                                 z3="0.740962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.940239"
                                 y3="-6.559687"
                                 z3="-1.164251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.950876"
                                 y3="6.086421"
                                 z3="0.295068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.251212"
                                 y3="1.523068"
                                 z3="3.56795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.687054"
                                 y3="1.580963"
                                 z3="2.935779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                           <bond atomRefs2="a37 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 36 H 23 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3918999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C36H23N/c1-3-13-26(14-4-1)32-34-28-20-9-17-25-18-10-21-29(31(25)28)35(34)33(27-15-5-2-6-16-27)36(32)37-23-11-19-24-12-7-8-22-30(24)37/h1-23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,29,30,31,32,37,36,18,19,27,33,21,22,23,24,16,15,28,13,14,26,20,25,10,11,12,6,7,17,8,4,5,2,3,9,1/E:(1,2)(3,4,5,6)(9,10)(13,14,15,16)(17,18)(20,21)(26,27)(28,29)(32,33)(34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:60NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6s7;s1s4s5;s8;s4;s5;s6;s7;s10;s10;s1;s13s16;s14s15;s1;s11;s11;s12;s12;s17;s17;s20;s25s27;s21;s22;s23;s24;s25;s29s30;s31s32;s26;s33s36;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1407147 0.0984284 0.0633620</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= 397 397 398 398 398 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 36046 NPrTT= 187201 LenC2= 29631 LenP2D= 89211.</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= 416 RedAO= T EigKep= 8.83D-05 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 397 397 397 397 398 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.88191003602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.45635609316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.425553942858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.84938142963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.393025336469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.66958723480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.179794194833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.31485371469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645266479894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.36998484990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055131135212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.39123924798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021254398075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40316588003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011926632054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40376843803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000602557995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40440081556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000632377537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40449026090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089445334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40462375720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133496303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40320590009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001417857105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40356384317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000357943077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40347203467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091808496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40355973703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087702354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40356736368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007626652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40356749125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40356749491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40356749567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40356749574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.40356749578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1438.40356750</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.432487084817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.069624858915e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.147479748363e+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=      542830 IEndB=      542830 NGot=   939524096 MDV=   939171379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939171379 LenY=   938997882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.52211816e+00 -6.17149388e-02 -7.69422886e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001307491 0.006872144 0.003537494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015626966 0.021093681 0.002071603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018557015 -0.018052810 0.001393233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020795972 -0.003178449 -0.006049493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019997927 0.002366992 0.002213544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013155848 0.026378680 0.003826112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007819957 -0.027852642 -0.005817260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016175418 -0.001368207 -0.001665382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020698259 -0.000387840 0.006100286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007432053 0.000658782 0.000791606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001896019 0.008258649 0.003291663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004075234 -0.007436588 -0.002529000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014129525 -0.016676600 -0.001311641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011021991 0.018869287 0.003800917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012786036 -0.014666210 -0.000938383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009790838 0.016521925 0.003343946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006369757 0.004771804 0.012400970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007399352 -0.018743932 -0.003321704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010686545 0.017130380 0.001330986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013887454 -0.018183484 -0.023476113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005923613 0.000195198 -0.003764742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580539 -0.000155546 0.003214994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004931598 0.001276162 0.003196879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003783291 -0.000581383 -0.003237268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008328436 -0.000520977 -0.004850620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020117725 -0.012750871 -0.014627614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023725029 -0.012780721 -0.010741735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018049520 0.010471451 0.011501467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005628356 -0.004777925 -0.007811741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007421735 -0.004080011 0.006135578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003576583 0.005406648 0.007979239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006581216 0.002040536 -0.007407306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004436424 -0.006318427 -0.011893309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002511308 -0.010763013 -0.001924946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004159132 0.010058610 0.000754612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012688644 0.008382292 0.012832216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936364 0.010165187 0.015013627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002248360 -0.005353057 -0.000953392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003001184 0.004737906 0.000348358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006900042 0.002387965 0.000989205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007237991 -0.001251224 0.000399882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003589321 -0.003303884 -0.000117144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002948690 0.003831120 0.000754340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972942 0.007464804 0.006912900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001763263 0.002365781 -0.002334475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001984555 0.002861924 0.003907566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001776140 -0.002056186 0.003150223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891859 -0.003288144 -0.004255827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487953 -0.000405996 -0.001412672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986519 0.000048368 -0.000795400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002890649 0.000090541 -0.000791371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231988 -0.002569274 -0.003850690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003444861 -0.002613454 0.003048605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234305 0.003175537 0.004121834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003247006 0.001963760 -0.003829133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003657515 -0.000665264 -0.001012084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230660 -0.005551969 -0.000967912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198331 0.005493566 0.000313312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001833062 0.000151797 0.001742211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002702203 0.000842610 0.001268946</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027852642</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008682702</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42004658611</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006112294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014536833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42005564099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005481946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006109563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005454633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006133664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006135325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006135554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006135574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006135580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42006135561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000190</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">-1438.42006136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.430917726868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.061671685921e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.108568271084e+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=      542830 IEndB=      542830 NGot=   939524096 MDV=   939171379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939171379 LenY=   938997882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string" dictRef="x:label" size="416">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="416">-14.107313 -9.980833 -9.970613 -9.951804 -9.941027 -9.940607 -9.932039 -9.931546 -9.931154 -9.930059 -9.927821 -9.912756 -9.911599 -9.902127 -9.901581 -9.900981 -9.900600 -9.900387 -9.899343 -9.899241 -9.899237 -9.898892 -9.898798 -9.898434 -9.898012 -9.897170 -9.896991 -9.896013 -9.894177 -9.893814 -9.892485 -9.891907 -9.891650 -9.891089 -9.884900 -9.884503 -9.884037 -0.938963 -0.810988 -0.801934 -0.779432 -0.771956 -0.767637 -0.757390 -0.729025 -0.717872 -0.711954 -0.699320 -0.694204 -0.670783 -0.668606 -0.667675 -0.656946 -0.642917 -0.640440 -0.614260 -0.607867 -0.601353 -0.580500 -0.557994 -0.550352 -0.544487 -0.540452 -0.535054 -0.526467 -0.522521 -0.509485 -0.490036 -0.482541 -0.481256 -0.474686 -0.456527 -0.449927 -0.443575 -0.435932 -0.430294 -0.429545 -0.421642 -0.415749 -0.410580 -0.407743 -0.398266 -0.393591 -0.388843 -0.387737 -0.385124 -0.379294 -0.373883 -0.367046 -0.366100 -0.362638 -0.360113 -0.356423 -0.351187 -0.347206 -0.344772 -0.337236 -0.335284 -0.327553 -0.324796 -0.322417 -0.314192 -0.311577 -0.305127 -0.302089 -0.296032 -0.295519 -0.287617 -0.284977 -0.279279 -0.274878 -0.274003 -0.258085 -0.251884 -0.237991 -0.230005 -0.221090 -0.219945 -0.212450 -0.206780 -0.197961 -0.154914 -0.150367 -0.120128 -0.074020 -0.070871 -0.055157 -0.039715 -0.032721 -0.031505 -0.023582 -0.023302 0.009170 0.016633 0.040752 0.056919 0.072205 0.083392 0.092766 0.094023 0.097951 0.099325 0.100466 0.104756 0.111935 0.114578 0.118192 0.120082 0.121400 0.123558 0.129758 0.131578 0.133725 0.136859 0.137448 0.141133 0.145888 0.149078 0.150380 0.152865 0.156785 0.159805 0.165554 0.169381 0.169967 0.173915 0.183055 0.185883 0.191310 0.194969 0.200585 0.203585 0.207643 0.211897 0.215960 0.219582 0.223997 0.225402 0.230597 0.233155 0.236686 0.239585 0.242467 0.247933 0.250458 0.256869 0.261408 0.264365 0.265675 0.268483 0.275468 0.279472 0.281049 0.284661 0.287412 0.289586 0.294234 0.299333 0.301821 0.306533 0.308678 0.314041 0.317318 0.320031 0.321145 0.323186 0.327168 0.330690 0.332510 0.333986 0.338147 0.343368 0.344516 0.347726 0.349768 0.355143 0.359933 0.360343 0.363089 0.364282 0.366441 0.369527 0.372013 0.374316 0.374810 0.379366 0.381275 0.382897 0.383848 0.386905 0.388247 0.392945 0.394897 0.396715 0.402847 0.405153 0.407318 0.411652 0.413046 0.416895 0.418824 0.422876 0.425864 0.428815 0.432591 0.434168 0.435331 0.439688 0.444253 0.447848 0.450967 0.453579 0.457734 0.459435 0.465676 0.471671 0.474914 0.477387 0.489392 0.499416 0.501429 0.505552 0.509655 0.517644 0.521167 0.527025 0.537023 0.539332 0.546523 0.552089 0.555472 0.562237 0.566383 0.574337 0.580807 0.583296 0.598538 0.602780 0.608271 0.611168 0.621176 0.623236 0.625494 0.630413 0.634024 0.636491 0.636989 0.644220 0.646775 0.656427 0.666485 0.667915 0.673672 0.679799 0.685792 0.692332 0.698768 0.703734 0.705605 0.707400 0.719677 0.732214 0.736017 0.743499 0.744597 0.759376 0.772241 0.777579 0.784511 0.786533 0.797478 0.839195 0.847831 0.873234 0.890373 0.894207 0.904012 0.919510 0.922409 0.930423 0.932450 0.933498 0.936444 0.944383 0.956256 0.958795 0.962648 0.973873 0.980066 0.984319 0.987171 0.989062 0.996124 0.999890 1.010931 1.023273 1.035082 1.051906 1.056843 1.060022 1.068842 1.074051 1.093960 1.101563 1.118512 1.123256 1.128210 1.145937 1.150579 1.157065 1.162947 1.176040 1.178872 1.194789 1.200476 1.205631 1.227489 1.233096 1.236886 1.247880 1.254416 1.268010 1.275918 1.296209 1.324344 1.327640 1.330777 1.340328 1.347586 1.380426 1.391894 1.400146 1.431827 1.463363 1.484647 1.498942 1.521763 1.528400 1.615404 22.257699 22.335502 22.427708 22.440493 22.450830 22.507077 22.519539 22.524345 22.555171 22.563004 22.563690 22.571152 22.580770 22.587920 22.619522 22.621854 22.629340 22.649878 22.662226 22.678229 22.683250 22.694670 22.699097 22.706097 22.714291 22.715239 22.740457 22.756387 22.762315 22.762854 22.789085 22.793518 22.808724 22.839655 22.865176 22.873047 31.536584</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="416">22.044694 15.954060 15.954351 15.953274 15.953892 15.954722 15.954061 15.953830 15.955651 15.955414 15.953416 15.953889 15.953784 15.955660 15.955627 15.955648 15.955599 15.956239 15.956217 15.952931 15.954065 15.952356 15.952468 15.952905 15.954128 15.952649 15.954128 15.953997 15.955873 15.955886 15.954929 15.954915 15.954476 15.954467 15.951697 15.949574 15.951676 1.895987 1.504648 1.506578 1.494671 1.486469 1.545585 1.520505 1.510736 1.647699 1.584051 1.628175 1.604467 1.609693 1.601921 1.602075 1.637765 1.664398 1.663134 1.611773 1.621658 1.606680 1.500176 1.572361 1.490319 1.463107 1.424787 1.478694 1.466815 1.521383 1.509147 1.354131 1.356322 1.336698 1.143886 1.404342 1.097134 1.373118 1.252001 1.317520 1.234540 1.340038 1.411161 1.293453 1.343001 1.318539 1.332261 1.331623 1.307413 1.341353 1.332125 1.372544 1.194640 1.197129 1.431283 1.424982 1.288137 1.022119 1.355506 1.288938 1.401242 1.255201 1.260937 1.210037 1.171862 1.333509 1.247617 1.229640 1.114255 1.419083 1.388171 1.508186 1.370442 1.082578 1.486711 1.519573 1.181403 1.133848 1.200109 1.260635 1.143668 1.138518 1.200627 1.173327 1.201219 1.347283 1.314640 1.550789 1.445764 1.400697 1.436172 1.489819 1.374829 1.377581 1.428226 1.470973 1.570681 1.598316 1.579915 1.693140 1.522499 1.310292 1.570722 1.184365 1.653293 1.283876 1.337975 1.486102 1.220187 1.244150 1.213501 1.556908 1.255409 1.415514 1.310943 1.128735 1.169064 1.165312 1.184586 1.183776 1.224692 1.413837 1.461677 1.557888 1.207514 1.338931 1.731723 1.621024 1.375152 1.413507 1.248588 1.120299 1.093750 1.450799 1.335606 1.351351 1.305699 1.337211 1.220298 1.156539 1.216080 1.220561 1.606990 1.483003 1.255299 1.219927 1.428595 1.371965 1.346405 1.279250 1.393635 1.359837 1.496883 1.513688 1.389699 1.496535 1.611405 1.473583 1.420639 1.602436 1.482701 1.719221 1.785741 1.529166 1.635359 2.109279 1.508950 1.741418 1.575856 1.770132 1.768851 1.591837 1.535810 1.650782 1.776740 1.666762 1.604077 1.871365 1.915290 1.627880 2.019472 1.851398 1.566068 1.600351 1.507033 1.686479 1.587277 1.745571 1.818293 1.664572 1.757289 1.829511 1.685964 1.806217 1.753872 1.803805 1.790073 1.819367 1.888210 1.629193 1.652828 1.809296 1.717240 1.926526 1.894305 2.005204 1.785732 1.926815 1.757816 1.843692 1.892843 1.971634 1.957683 2.175385 1.808099 1.967217 2.121037 1.861247 2.221555 1.863565 1.928197 1.811137 2.089067 1.963654 1.798267 2.171463 2.046764 2.097346 2.081148 1.936568 2.342542 2.229275 2.031718 2.090552 2.265837 2.057302 2.090728 2.210854 2.443475 2.029896 2.412511 2.504847 2.179675 2.795012 2.257771 2.211374 2.157666 2.648234 2.424151 2.249274 2.393418 2.411134 2.355027 2.857532 2.181543 2.188808 2.538188 2.349650 2.612221 2.405876 2.232330 2.743344 2.408493 2.552505 2.385608 2.409662 2.620361 2.375465 2.241894 2.480760 2.438905 2.313458 2.391774 2.164091 2.139047 2.414351 2.432461 2.735919 2.801874 2.622374 2.725799 2.779798 2.894571 2.743614 2.819666 2.812202 2.809265 2.830657 2.725974 2.643592 2.925337 2.853700 2.880785 2.814258 2.962392 2.664739 2.753296 2.803260 2.872861 2.848909 2.869787 2.862166 2.833955 2.918755 2.902772 2.985815 2.846511 2.801621 2.667399 2.690733 2.663924 2.754526 2.683972 2.620495 2.732363 2.775104 2.678223 2.769627 2.672213 2.751267 2.784525 2.942219 2.828656 2.830084 3.092910 3.178751 2.876450 2.941863 3.054340 2.959388 2.957137 2.964503 2.775846 3.114246 2.965984 3.051229 2.873150 2.881223 2.943450 2.938814 3.102801 2.964979 4.228137 57.412012 57.408801 57.406313 57.404480 57.406939 57.408535 57.411441 57.410706 57.401655 57.405586 57.406747 57.412056 57.405663 57.406063 57.404074 57.404156 57.409609 57.402781 57.398647 57.402937 57.399822 57.398952 57.402867 57.406812 57.405115 57.394216 57.405550 57.384108 57.395267 57.396105 57.384402 57.382052 57.394318 57.381029 57.401888 57.390281 80.070126</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.430917726868D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17764.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 23:36:19 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="416">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="416">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                        x3="-0.70691975"
                        y3="-3.54998724"
                        z3="-1.4874972"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.16650885"
                        y3="-3.34740483"
                        z3="0.06355792"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.02401698"
                        y3="3.3324635"
                        z3="1.05324148"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.50311153"
                        y3="2.85886022"
                        z3="-0.82744565"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.41464655"
                        y3="0.10417624"
                        z3="0.08318342"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.61035415"
                        y3="0.65628105"
                        z3="1.69625612"/>
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                        id="a27"
                        x3="3.84346834"
                        y3="-1.09811306"
                        z3="-1.96591959"/>
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                        id="a28"
                        x3="4.82047127"
                        y3="-0.53912815"
                        z3="-1.12969781"/>
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                        id="a29"
                        x3="-0.39731782"
                        y3="-4.91234076"
                        z3="-1.68485322"/>
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                        id="a30"
                        x3="1.47843777"
                        y3="-4.70914032"
                        z3="-0.13610767"/>
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                        id="a31"
                        x3="0.54144395"
                        y3="4.64230113"
                        z3="1.13284223"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.02371289"
                        y3="4.16787425"
                        z3="-0.74653163"/>
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                        id="a33"
                        x3="5.36476856"
                        y3="0.64518588"
                        z3="1.00928362"/>
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                        id="a34"
                        x3="0.69965045"
                        y3="-5.50158556"
                        z3="-1.01212933"/>
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                        id="a35"
                        x3="1.54779729"
                        y3="5.06933439"
                        z3="0.23430698"/>
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                        id="a36"
                        x3="3.56955137"
                        y3="1.15256762"
                        z3="2.58846053"/>
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                        id="a37"
                        x3="4.95138743"
                        y3="1.17327087"
                        z3="2.23470473"/>
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                        x3="-3.26397142"
                        y3="-3.28187585"
                        z3="-0.30790737"/>
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                        x3="-2.71869813"
                        y3="3.41054604"
                        z3="0.48350394"/>
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                        x3="-6.71058715"
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                        z3="0.62900624"/>
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                        x3="-6.92676922"
                        y3="-1.00353969"
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                        z3="-0.04636302"/>
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                        x3="-5.1888281"
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                        z3="0.72405878"/>
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                        x3="1.68903427"
                        y3="-1.28679746"
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                        y3="-3.09455797"
                        z3="-2.03203878"/>
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                        y3="-2.75613751"
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                        x3="-0.73540388"
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                        x3="1.55258475"
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                        id="a59"
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                        y3="1.52306775"
                        z3="3.56794999"/>
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                        id="a60"
                        x3="5.68705437"
                        y3="1.58096349"
                        z3="2.9357787"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3918999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C36H23N/c1-3-13-26(14-4-1)32-34-28-20-9-17-25-18-10-21-29(31(25)28)35(34)33(27-15-5-2-6-16-27)36(32)37-23-11-19-24-12-7-8-22-30(24)37/h1-23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,29,30,31,32,37,36,18,19,27,33,21,22,23,24,16,15,28,13,14,26,20,25,10,11,12,6,7,17,8,4,5,2,3,9,1/E:(1,2)(3,4,5,6)(9,10)(13,14,15,16)(17,18)(20,21)(26,27)(28,29)(32,33)(34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:60NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6s7;s1s4s5;s8;s4;s5;s6;s7;s10;s10;s1;s13s16;s14s15;s1;s11;s11;s12;s12;s17;s17;s20;s25s27;s21;s22;s23;s24;s25;s29s30;s31s32;s26;s33s36;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C36H23N)]</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">#pfreq=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="N"
                        id="a1"
                        x3="2.04869"
                        y3="-0.31163"
                        z3="-0.51259"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.56166"
                        y3="-0.75975"
                        z3="-0.1827"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.43459"
                        y3="0.67798"
                        z3="0.05823"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2778"
                        y3="-1.31337"
                        z3="-0.41008"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06802"
                        y3="1.04497"
                        z3="0.00595"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.98022"
                        y3="-1.12746"
                        z3="-0.0751"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.78257"
                        y3="1.24004"
                        z3="0.23464"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.68288"
                        y3="0.11244"
                        z3="0.16179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64615"
                        y3="-0.19762"
                        z3="-0.27373"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.0905"
                        y3="0.21042"
                        z3="0.30365"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0673"
                        y3="-2.73741"
                        z3="-0.60935"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.49346"
                        y3="2.41133"
                        z3="0.07282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.73624"
                        y3="-2.30774"
                        z3="-0.14796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.34076"
                        y3="2.51153"
                        z3="0.43772"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.62863"
                        y3="1.52844"
                        z3="0.51471"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.83528"
                        y3="-1.01829"
                        z3="0.22086"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.01264"
                        y3="0.16831"
                        z3="0.42435"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.16146"
                        y3="-2.23186"
                        z3="0.00759"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.76542"
                        y3="2.63427"
                        z3="0.57064"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.48002"
                        y3="-0.95267"
                        z3="-1.65896"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.70692"
                        y3="-3.54999"
                        z3="-1.4875"/>
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                        id="a22"
                        x3="1.16651"
                        y3="-3.34741"
                        z3="0.06356"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.02402"
                        y3="3.33246"
                        z3="1.05324"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.50311"
                        y3="2.85886"
                        z3="-0.82745"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.41465"
                        y3="0.10418"
                        z3="0.08318"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.61035"
                        y3="0.65628"
                        z3="1.69626"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.84347"
                        y3="-1.09811"
                        z3="-1.96592"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.82047"
                        y3="-0.53913"
                        z3="-1.1297"/>
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                        id="a29"
                        x3="-0.39732"
                        y3="-4.91234"
                        z3="-1.68485"/>
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                        id="a30"
                        x3="1.47844"
                        y3="-4.70914"
                        z3="-0.13611"/>
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                        id="a31"
                        x3="0.54144"
                        y3="4.6423"
                        z3="1.13284"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.02371"
                        y3="4.16787"
                        z3="-0.74653"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.36477"
                        y3="0.64519"
                        z3="1.00928"/>
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                        id="a34"
                        x3="0.69965"
                        y3="-5.50159"
                        z3="-1.01213"/>
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                        id="a35"
                        x3="1.5478"
                        y3="5.06933"
                        z3="0.23431"/>
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                        x3="3.56955"
                        y3="1.15257"
                        z3="2.58846"/>
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                        id="a37"
                        x3="4.95139"
                        y3="1.17327"
                        z3="2.2347"/>
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                        x3="-3.26397"
                        y3="-3.28188"
                        z3="-0.30791"/>
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                        id="a39"
                        x3="-2.7187"
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                        z3="0.4835"/>
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                        id="a40"
                        x3="-6.71059"
                        y3="1.66538"
                        z3="0.62901"/>
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                        id="a41"
                        x3="-6.92677"
                        y3="-1.00354"
                        z3="0.32536"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.74085"
                        y3="-3.16125"
                        z3="-0.04636"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.18883"
                        y3="3.63408"
                        z3="0.72406"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.68903"
                        y3="-1.2868"
                        z3="-2.33024"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.54196"
                        y3="-3.09456"
                        z3="-2.03204"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.7578"
                        y3="-2.75614"
                        z3="0.77248"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.7354"
                        y3="3.00139"
                        z3="1.77097"/>
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                        id="a48"
                        x3="1.8598"
                        y3="2.18604"
                        z3="-1.61571"/>
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                        id="a49"
                        x3="1.55259"
                        y3="0.63728"
                        z3="1.96664"/>
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                        id="a50"
                        x3="4.11026"
                        y3="-1.61219"
                        z3="-2.89256"/>
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                        id="a51"
                        x3="5.88343"
                        y3="-0.59677"
                        z3="-1.38379"/>
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                        id="a52"
                        x3="-1.0084"
                        y3="-5.51328"
                        z3="-2.36846"/>
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                        id="a53"
                        x3="2.32267"
                        y3="-5.15596"
                        z3="0.40196"/>
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                        id="a54"
                        x3="0.16415"
                        y3="5.32839"
                        z3="1.90027"/>
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                        id="a55"
                        x3="2.79475"
                        y3="4.48891"
                        z3="-1.45672"/>
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                        id="a56"
                        x3="6.42708"
                        y3="0.62183"
                        z3="0.74096"/>
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                        id="a57"
                        x3="0.94024"
                        y3="-6.55969"
                        z3="-1.16425"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.95088"
                        y3="6.08642"
                        z3="0.29507"/>
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                        id="a59"
                        x3="3.25121"
                        y3="1.52307"
                        z3="3.56795"/>
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                        id="a60"
                        x3="5.68705"
                        y3="1.58096"
                        z3="2.93578"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a37 a60" order="S"/>
               </bondArray>
               <formula concise="C 36 H 23 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3918999999996</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/C36H23N/c1-3-13-26(14-4-1)32-34-28-20-9-17-25-18-10-21-29(31(25)28)35(34)33(27-15-5-2-6-16-27)36(32)37-23-11-19-24-12-7-8-22-30(24)37/h1-23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,29,30,31,32,37,36,18,19,27,33,21,22,23,24,16,15,28,13,14,26,20,25,10,11,12,6,7,17,8,4,5,2,3,9,1/E:(1,2)(3,4,5,6)(9,10)(13,14,15,16)(17,18)(20,21)(26,27)(28,29)(32,33)(34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:60NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6s7;s1s4s5;s8;s4;s5;s6;s7;s10;s10;s1;s13s16;s14s15;s1;s11;s11;s12;s12;s17;s17;s20;s25s27;s21;s22;s23;s24;s25;s29s30;s31s32;s26;s33s36;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/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-19916.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=000143475-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000143475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000120 0.000034 0.031569 0.008260</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.557741e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3638.8107622194</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">980</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C36H23N</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="N"
                                 id="a1"
                                 x3="-1.942327"
                                 y3="0.683027"
                                 z3="-0.439546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.685822"
                                 y3="0.545084"
                                 z3="-0.037266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.35612"
                                 y3="-0.879356"
                                 z3="-0.096556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.496499"
                                 y3="1.307414"
                                 z3="-0.141487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.046175"
                                 y3="-1.033191"
                                 z3="-0.218357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.138291"
                                 y3="0.681063"
                                 z3="0.138634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.609056"
                                 y3="-1.648437"
                                 z3="-0.044169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.657476"
                                 y3="-0.666895"
                                 z3="0.113141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.575305"
                                 y3="0.327709"
                                 z3="-0.234149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.034188"
                                 y3="-0.987601"
                                 z3="0.226894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.355729"
                                 y3="2.776122"
                                 z3="-0.042586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.791787"
                                 y3="-2.292231"
                                 z3="-0.431791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.051077"
                                 y3="1.733817"
                                 z3="0.307274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.981706"
                                 y3="-2.999906"
                                 z3="-0.108734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.380372"
                                 y3="-2.382982"
                                 z3="0.16064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.942765"
                                 y3="0.115679"
                                 z3="0.39581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.986564"
                                 y3="0.161646"
                                 z3="0.382114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.447914"
                                 y3="1.429273"
                                 z3="0.438898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.372108"
                                 y3="-3.345159"
                                 z3="-0.008881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.252179"
                                 y3="1.598328"
                                 z3="-1.428151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.256371"
                                 y3="3.63434"
                                 z3="-0.73768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.665812"
                                 y3="3.38359"
                                 z3="0.745184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.478516"
                                 y3="-3.450404"
                                 z3="0.336711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.830265"
                                 y3="-2.401019"
                                 z3="-1.401268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.357316"
                                 y3="0.48943"
                                 z3="0.066341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.687584"
                                 y3="-0.626895"
                                 z3="1.525145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.574441"
                                 y3="1.992528"
                                 z3="-1.693879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.639923"
                                 y3="1.41693"
                                 z3="-0.986983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.14222"
                                 y3="5.037922"
                                 z3="-0.64971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.782294"
                                 y3="4.787369"
                                 z3="0.830774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.173056"
                                 y3="-4.663434"
                                 z3="0.1472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.527867"
                                 y3="-3.613075"
                                 z3="-1.589315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.395987"
                                 y3="-0.090845"
                                 z3="0.864796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.120046"
                                 y3="5.62501"
                                 z3="0.133612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.205489"
                                 y3="-4.753174"
                                 z3="-0.816385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.72823"
                                 y3="-1.155653"
                                 z3="2.299652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.090365"
                                 y3="-0.910321"
                                 z3="1.954048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.721512"
                                 y3="2.77636"
                                 z3="0.352631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.240932"
                                 y3="-3.793347"
                                 z3="-0.246534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.429956"
                                 y3="-2.690276"
                                 z3="0.240554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.018845"
                                 y3="-0.072555"
                                 z3="0.491216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.150819"
                                 y3="2.259781"
                                 z3="0.5751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.649934"
                                 y3="-4.404407"
                                 z3="-0.065734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.405999"
                                 y3="1.948416"
                                 z3="-2.019198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.034349"
                                 y3="3.187386"
                                 z3="-1.367134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.350585"
                                 y3="2.748748"
                                 z3="1.319511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.300795"
                                 y3="-3.382225"
                                 z3="1.104492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.070915"
                                 y3="-1.538419"
                                 z3="-2.033154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.644452"
                                 y3="-0.811553"
                                 z3="1.789947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.744414"
                                 y3="2.716978"
                                 z3="-2.494124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.678069"
                                 y3="1.673252"
                                 z3="-1.220064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.847281"
                                 y3="5.6742"
                                 z3="-1.197343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.570399"
                                 y3="5.228585"
                                 z3="1.452152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.913297"
                                 y3="-5.537527"
                                 z3="0.755886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.317492"
                                 y3="-3.671438"
                                 z3="-2.347613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.437844"
                                 y3="0.135068"
                                 z3="0.610734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.03123"
                                 y3="6.714913"
                                 z3="0.20307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.746056"
                                 y3="-5.694694"
                                 z3="-0.964563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.488807"
                                 y3="-1.758978"
                                 z3="3.18095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.892647"
                                 y3="-1.345501"
                                 z3="2.558932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a59" order="S"/>
                           <bond atomRefs2="a37 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 36 H 23 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3918999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C36H23N/c1-3-13-26(14-4-1)32-34-28-20-9-17-25-18-10-21-29(31(25)28)35(34)33(27-15-5-2-6-16-27)36(32)37-23-11-19-24-12-7-8-22-30(24)37/h1-23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,29,30,31,32,37,36,18,19,27,33,21,22,23,24,16,15,28,13,14,26,20,25,10,11,12,6,7,17,8,4,5,2,3,9,1/E:(1,2)(3,4,5,6)(9,10)(13,14,15,16)(17,18)(20,21)(26,27)(28,29)(32,33)(34,35)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:60NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6s7;s1s4s5;s8;s4;s5;s6;s7;s10;s10;s1;s13s16;s14s15;s1;s11;s11;s12;s12;s17;s17;s20;s25s27;s21;s22;s23;s24;s25;s29s30;s31s32;s26;s33s36;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1407147 0.0984284 0.0633620</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= 36046 NPrTT= 187201 LenC2= 29631 LenP2D= 89211.</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= 416 RedAO= T EigKep= 8.83D-05 NBF= 416</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416</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= 397 398 398 398 398 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.93537648407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.99379400801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058417523941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.25178664770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.742007360307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.27040068206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.018614034358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.78465040041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.485750281650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.33510469890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.550454298492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.41357050913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078465810234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.41794760041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004377091281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.41906406651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001116466100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.41998791963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000923853117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42024323137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255311733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42029464956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051418194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42028402068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010628877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42027786441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006156270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42027351223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004352178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42029635007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022837834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42032604998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029699913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.41971803913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000608010847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42009001111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000371971980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42008976280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000248313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42008986990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42009005221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42009005965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42009006044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42009006037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1438.42009006046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-1438.42009006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.430917450807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.061671612972e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.108567826638e+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=      543514 IEndB=      543514 NGot=   402653184 MDV=   402299783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402299783 LenY=   402126286</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652164 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 950000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.60D-14 1.00D-09 XBig12= 1.24D+04 1.03D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.60D-14 1.00D-09 XBig12= 3.71D+03 9.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.60D-14 1.00D-09 XBig12= 2.22D+01 3.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.60D-14 1.00D-09 XBig12= 1.19D-02 7.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">157 vectors produced by pass 4 Test12= 3.60D-14 1.00D-09 XBig12= 2.34D-06 8.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 5 Test12= 3.60D-14 1.00D-09 XBig12= 4.63D-10 9.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.60D-14 1.00D-09 XBig12= 8.15D-14 1.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 3.60D-14 1.00D-09 XBig12= 6.31D-16 1.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 926 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 516.14 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">782.798 -26.499 526.711 9.809 -28.098 238.912</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2557.794 -273.0371150 .425 142.180 -143.742 514.083</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">PT19676S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 00:58:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-14.10731 -9.98083 -9.97061 -9.95179 -9.94102 -9.94060 -9.93204 -9.93155 -9.93116 -9.93006 -9.92782 -9.91276 -9.91160 -9.90214 -9.90158 -9.90099 -9.90061 -9.90040 -9.89935 -9.89925 -9.89924 -9.89890 -9.89881 -9.89844 -9.89802 -9.89717 -9.89699 -9.89602 -9.89418 -9.89382 -9.89249 -9.89191 -9.89165 -9.89110 -9.88490 -9.88451 -9.88404 -0.93896 -0.81099 -0.80193 -0.77943 -0.77196 -0.76764 -0.75739 -0.72903 -0.71787 -0.71196 -0.69932 -0.69421 -0.67079 -0.66861 -0.66768 -0.65695 -0.64292 -0.64044 -0.61426 -0.60787 -0.60135 -0.58050 -0.55800 -0.55036 -0.54449 -0.54046 -0.53506 -0.52647 -0.52252 -0.50948 -0.49004 -0.48254 -0.48126 -0.47469 -0.45653 -0.44993 -0.44358 -0.43593 -0.43030 -0.42954 -0.42165 -0.41575 -0.41058 -0.40774 -0.39827 -0.39359 -0.38884 -0.38774 -0.38512 -0.37930 -0.37388 -0.36705 -0.36611 -0.36264 -0.36011 -0.35642 -0.35119 -0.34721 -0.34477 -0.33724 -0.33529 -0.32756 -0.32480 -0.32242 -0.31419 -0.31158 -0.30513 -0.30209 -0.29604 -0.29552 -0.28762 -0.28498 -0.27928 -0.27488 -0.27400 -0.25808 -0.25188 -0.23799 -0.23001 -0.22109 -0.21995 -0.21245 -0.20678 -0.19796 -0.15491 -0.15037</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="293">-0.12013 -0.07401 -0.07087 -0.05516 -0.03971 -0.03273 -0.03151 -0.02358 -0.02330 0.00917 0.01663 0.04075 0.05692 0.07221 0.08339 0.09277 0.09402 0.09795 0.09933 0.10046 0.10475 0.11193 0.11457 0.11819 0.12008 0.12138 0.12355 0.12976 0.13157 0.13373 0.13686 0.13745 0.14114 0.14589 0.14908 0.15037 0.15286 0.15679 0.15980 0.16555 0.16938 0.16997 0.17391 0.18307 0.18588 0.19129 0.19497 0.20058 0.20358 0.20764 0.21190 0.21596 0.21956 0.22399 0.22540 0.23058 0.23315 0.23667 0.23959 0.24246 0.24791 0.25045 0.25683 0.26142 0.26438 0.26567 0.26848 0.27546 0.27945 0.28105 0.28463 0.28737 0.28959 0.29421 0.29933 0.30181 0.30651 0.30867 0.31403 0.31729 0.32001 0.32113 0.32319 0.32717 0.33063 0.33247 0.33398 0.33814 0.34338 0.34453 0.34772 0.34977 0.35515 0.35995 0.36035 0.36310 0.36428 0.36645 0.36953 0.37201 0.37432 0.37483 0.37937 0.38126 0.38289 0.38385 0.38689 0.38825 0.39295 0.39489 0.39671 0.40285 0.40514 0.40731 0.41164 0.41303 0.41688 0.41881 0.42287 0.42586 0.42882 0.43259 0.43417 0.43533 0.43967 0.44424 0.44784 0.45099 0.45356 0.45771 0.45943 0.46567 0.47166 0.47492 0.47739 0.48937 0.49942 0.50142 0.50553 0.50967 0.51764 0.52114 0.52701 0.53704 0.53934 0.54654 0.55209 0.55547 0.56224 0.56637 0.57434 0.58080 0.58329 0.59853 0.60276 0.60828 0.61118 0.62117 0.62323 0.62550 0.63038 0.63402 0.63648 0.63700 0.64421 0.64677 0.65642 0.66649 0.66794 0.67367 0.67978 0.68579 0.69236 0.69878 0.70373 0.70557 0.70740 0.71965 0.73223 0.73602 0.74351 0.74460 0.75939 0.77222 0.77758 0.78453 0.78650 0.79745 0.83919 0.84780 0.87320 0.89037 0.89421 0.90402 0.91946 0.92241 0.93040 0.93243 0.93347 0.93641 0.94436 0.95625 0.95879 0.96265 0.97386 0.98008 0.98431 0.98715 0.98904 0.99615 0.99988 1.01093 1.02326 1.03508 1.05190 1.05682 1.06002 1.06885 1.07404 1.09391 1.10154 1.11850 1.12322 1.12819 1.14592 1.15058 1.15707 1.16298 1.17600 1.17886 1.19480 1.20048 1.20564 1.22746 1.23307 1.23682 1.24788 1.25442 1.26805 1.27593 1.29621 1.32428 1.32760 1.33079 1.34031 1.34759 1.38041 1.39185 1.40014 1.43183 1.46336 1.48463 1.49895 1.52177 1.52840 1.61544 22.25770 22.33550 22.42770 22.44050 22.45082 22.50707 22.51954 22.52434 22.55517 22.56300 22.56369 22.57115 22.58077 22.58792 22.61952 22.62185 22.62933 22.64987 22.66223 22.67823 22.68325 22.69467 22.69909 22.70609 22.71429 22.71524 22.74045 22.75639 22.76231 22.76285 22.78908 22.79351 22.80872 22.83965 22.86517 22.87305 31.53659</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.216420 -0.219097 -0.247592 0.211484 0.263579 0.453472 0.464716 -0.462005 -0.092543 0.523559 0.281885 0.295408 -0.471456 -0.471221 -0.459202 -0.459207 0.193805 -0.236157 -0.238369 -0.211887 -0.426986 -0.395904 -0.426303 -0.395548 0.392407 -0.277115 -0.203389 -0.366925 -0.247370 -0.242796 -0.249509 -0.236817 -0.410720 -0.258106 -0.258236 -0.240519 -0.240515 0.263767 0.263752 0.232563 0.232715 0.215880 0.215436 0.293519 0.261310 0.244737 0.259148 0.237475 0.304674 0.239529 0.253893 0.225627 0.222796 0.224949 0.221174 0.240738 0.226622 0.225297 0.239810 0.236184</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.216420 -0.219097 -0.247592 0.211484 0.263579 0.453472 0.464716 -0.462005 -0.092543 0.523559 0.281885 0.295408 -0.207689 -0.207469 -0.226639 -0.226492 0.193805 -0.020277 -0.022933 0.081632 -0.165676 -0.151167 -0.167154 -0.158074 0.392407 0.027560 0.036141 -0.113032 -0.021743 -0.020000 -0.024560 -0.015643 -0.169981 -0.031484 -0.032939 -0.000709 -0.004332</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.60801379e+00 4.26665843e-01 -4.26259475e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.82798394e+02 -2.64993109e+01 5.26710919e+02 9.80913774e+00 -2.80977054e+01 2.38911999e+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">-2.3941 -0.0006 0.0006 0.0007 4.5075 5.9704 24.1841 34.9967 43.6168</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">24.1504 34.9236 43.6005 45.2490 48.3771 58.0844 66.0995 75.1744 79.5649 116.9411 134.1732 154.1389 177.4108 179.0635 200.0863 206.5023 225.9835 233.8192 245.3666 251.2451 255.8923 263.6330 314.4613 367.4924 392.0502 399.8961 408.3054 410.4563 432.8433 435.1004 464.7105 476.4130 480.6728 489.1928 499.9263 514.9567 517.9539 537.3922 544.5296 546.9762 554.7474 595.5090 614.1205 616.4653 619.1142 624.8586 636.4229 645.8000 649.9072 676.2592 689.3890 704.5313 706.5351 725.3377 732.5955 737.3065 744.2348 763.8068 767.3012 777.5633 779.2395 782.0178 788.3467 798.6292 805.1953 807.9911 844.5179 853.3307 856.2147 866.0555 893.8132 900.0742 901.8197 904.5823 913.6993 921.5041 924.9467 958.9603 968.1168 968.2514 971.5715 975.8338 978.8703 980.8508 987.6482 988.6671 991.2651 991.9731 995.4155 1006.2839 1015.1155 1026.7011 1028.8022 1033.9831 1049.1455 1073.7468 1074.9975 1082.5421 1090.8504 1123.2664 1145.2319 1160.6479 1167.8058 1170.3345 1170.5580 1172.7802 1176.7795 1189.7501 1190.1689 1198.8896 1209.5009 1226.1082 1231.1277 1240.4832 1267.8836 1275.2685 1308.0993 1309.8386 1315.0204 1317.6574 1355.0197 1356.9318 1359.1473 1368.6853 1376.9270 1392.8458 1394.6591 1412.1872 1421.3653 1433.7494 1436.8769 1439.3048 1444.3847 1447.7866 1449.7391 1479.1542 1480.3580 1481.4368 1519.4419 1531.6545 1549.2551 1558.5944 1575.5925 1577.2978 1586.5111 1604.7164 1607.0809 1608.0673 1611.1538 1617.1240 1618.3017 3117.4637 3117.7269 3118.5822 3119.1298 3122.9723 3123.3791 3133.6165 3137.5676 3137.7323 3139.7792 3140.8944 3144.6213 3145.1017 3149.8489 3153.4969 3158.0966 3159.5645 3161.1974 3161.4099 3166.4745 3179.6522 3183.7186 3214.1132</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">5.8550 5.4416 5.2399 4.8239 4.9048 5.1978 4.6315 4.1832 3.9863 6.0519 4.5634 5.0058 4.0673 4.9491 4.2801 5.3673 6.0049 5.5488 4.1943 4.3973 4.2877 5.7418 6.3005 5.9215 5.1987 3.9980 2.9332 2.9416 4.0041 4.4140 3.2810 3.5712 3.9387 5.0443 7.0282 5.1404 5.6233 5.1531 4.4418 5.1739 6.0628 6.6423 6.0848 6.2858 3.7725 4.0069 3.5624 6.8300 7.0172 6.2878 6.0442 2.0090 1.8409 2.6436 2.4359 1.6885 5.1268 1.8304 1.8837 1.8807 1.8485 3.5932 5.1255 2.2905 2.2423 4.6056 2.7136 1.2733 1.2630 1.4071 1.7083 2.1118 2.0115 6.3648 1.4834 1.4326 1.4374 1.3319 6.4194 1.3664 1.3530 1.3897 1.4569 1.4398 4.6910 4.1217 1.3714 1.3238 1.3486 5.0747 3.7839 2.3293 2.2879 2.0241 1.9747 2.0813 1.9736 1.7851 2.0515 2.0670 1.3745 2.0460 1.4778 1.0721 1.0887 1.2677 1.4284 1.1182 1.1187 1.6171 1.6899 2.6695 1.8649 1.8463 2.1554 3.3396 2.1018 1.7432 1.5971 4.3032 5.2005 2.1421 3.0939 5.3729 5.1347 3.4279 2.6097 5.0252 2.0670 2.4305 2.4524 2.3985 3.6798 3.9045 2.6159 3.0319 3.0535 2.8342 4.6477 6.5907 4.4303 8.6136 5.8434 6.1341 6.6589 8.2692 6.6587 6.1357 6.2448 7.3797 6.4416 1.0841 1.0843 1.0857 1.0855 1.0872 1.0872 1.0870 1.0921 1.0921 1.0937 1.0932 1.0963 1.0962 1.0910 1.0893 1.0968 1.0973 1.1006 1.1008 1.0961 1.0948 1.0973 1.0965</array>
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