<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.90371"
                        y3="-0.70089"
                        z3="-1.29992"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.97063"
                        y3="2.26595"
                        z3="-0.12403"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.07554"
                        y3="-0.78332"
                        z3="0.11616"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.82152"
                        y3="-0.43502"
                        z3="0.50655"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.13486"
                        y3="0.1570"
                        z3="0.4690"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5672"
                        y3="-1.02343"
                        z3="0.32292"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.90254"
                        y3="0.68031"
                        z3="0.44703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.56978"
                        y3="0.51695"
                        z3="0.6699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.41541"
                        y3="0.07479"
                        z3="-0.37825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55653"
                        y3="1.83524"
                        z3="0.12649"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99058"
                        y3="3.18674"
                        z3="-0.18891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85147"
                        y3="-2.40738"
                        z3="-0.28122"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82715"
                        y3="-1.04798"
                        z3="1.83712"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00908"
                        y3="1.57056"
                        z3="0.09274"/>
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                        id="a15"
                        x3="4.89613"
                        y3="-0.15386"
                        z3="-0.27991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6494"
                        y3="-1.36956"
                        z3="1.65581"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.38564"
                        y3="3.60413"
                        z3="-1.61114"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.47834"
                        y3="4.21286"
                        z3="0.84218"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.23362"
                        y3="-0.67098"
                        z3="0.03779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.6227"
                        y3="0.35695"
                        z3="0.80767"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.57089"
                        y3="-0.86373"
                        z3="-1.28648"/>
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                        x3="-5.53266"
                        y3="-0.1564"
                        z3="0.22486"/>
                  <atom elementType="C"
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                        x3="-4.04608"
                        y3="-1.95068"
                        z3="-0.51275"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.0026"
                        y3="0.15218"
                        z3="0.88908"/>
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                        id="a25"
                        x3="6.95044"
                        y3="-1.06536"
                        z3="-1.19992"/>
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                        id="a26"
                        x3="7.66986"
                        y3="-0.55992"
                        z3="-0.11221"/>
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                        id="a27"
                        x3="-6.6322"
                        y3="-0.9390"
                        z3="-0.1241"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.16308"
                        y3="-2.72008"
                        z3="-0.84788"/>
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                        id="a29"
                        x3="-6.45434"
                        y3="-2.22307"
                        z3="-0.65283"/>
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                        x3="0.77341"
                        y3="0.52692"
                        z3="1.76827"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.09521"
                        y3="1.40291"
                        z3="0.2309"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.10374"
                        y3="0.12364"
                        z3="-1.44701"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.16017"
                        y3="1.07049"
                        z3="0.03537"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.12836"
                        y3="3.12897"
                        z3="-0.13508"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.89908"
                        y3="-2.69491"
                        z3="-0.13883"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.22455"
                        y3="-3.18147"
                        z3="0.17579"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.64216"
                        y3="-2.41839"
                        z3="-1.35927"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.84493"
                        y3="-1.41129"
                        z3="2.03885"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.13699"
                        y3="-1.72549"
                        z3="2.35367"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.74615"
                        y3="-0.06041"
                        z3="2.29971"/>
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                        id="a41"
                        x3="-0.68283"
                        y3="-1.89237"
                        z3="1.52457"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.45084"
                        y3="-2.12922"
                        z3="1.64572"/>
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                        id="a43"
                        x3="-1.66777"
                        y3="-0.87729"
                        z3="2.6400"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.47851"
                        y3="3.67886"
                        z3="-1.71242"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.03961"
                        y3="2.87709"
                        z3="-2.35332"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.96602"
                        y3="4.57988"
                        z3="-1.87297"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.19938"
                        y3="3.92787"
                        z3="1.86064"/>
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                        id="a48"
                        x3="-2.57463"
                        y3="4.30369"
                        z3="0.81687"/>
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                        id="a49"
                        x3="-1.06565"
                        y3="5.20632"
                        z3="0.64222"/>
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                        id="a50"
                        x3="0.02674"
                        y3="-1.18059"
                        z3="-1.44764"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.11359"
                        y3="0.91682"
                        z3="1.58856"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.01786"
                        y3="-1.25699"
                        z3="-2.13772"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.6711"
                        y3="0.85315"
                        z3="0.62036"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.04554"
                        y3="-2.33759"
                        z3="-0.69516"/>
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                        id="a55"
                        x3="7.56009"
                        y3="0.5513"
                        z3="1.73492"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.46732"
                        y3="-1.61654"
                        z3="-1.98408"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.74397"
                        y3="-0.71738"
                        z3="-0.04741"/>
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                        id="a58"
                        x3="-7.6382"
                        y3="-0.54383"
                        z3="0.01644"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.02163"
                        y3="-3.71372"
                        z3="-1.27146"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.31851"
                        y3="-2.82762"
                        z3="-0.9169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 24 H 31 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.27569999999974</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/C24H31N3O2/c1-18(2)22-21(25(5)27(23(22)28)20-14-10-7-11-15-20)17-26(29)24(3,4)16-19-12-8-6-9-13-19/h6-15,18,29H,16-17H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,16,26,29,24,25,27,28,20,21,22,23,9,8,11,15,19,7,10,14,6,4,3,5,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:60OO1NNNCC3CCC3CCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s3s7;s6;s7;s10;s6;s6;s2s5s10;s9;s4;s11;s11;s5;s15;s15;s19;s19;s20;s21;s24s25;s22;s23;s27s28;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-23406.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=000181962.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 50 14 6 8 5 7 16 14 19 9 12 13 8 10 30 31 15 32 33 11 14 17 18 34 35 36 37 38 39 40 20 21 41 42 43 44 45 46 47 48 49 22 23 24 51 25 52 27 53 28 54 26 55 26 56 57 29 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4288 1.0104 1.2063 1.5249 1.501 1.4411 1.4464 1.4912 1.4682 1.4418 1.5547 1.5366 1.5366 1.498 1.3654 1.1171 1.1197 1.5015 1.1143 1.108 1.4988 1.4769 1.534 1.5343 1.1217 1.0957 1.096 1.0982 1.0993 1.0964 1.0935 1.4042 1.4044 1.1067 1.1043 1.1006 1.1001 1.0951 1.094 1.0938 1.1003 1.0942 1.4097 1.4057 1.3974 1.0874 1.3969 1.0886 1.394 1.0931 1.3971 1.0881 1.3982 1.0888 1.3986 1.089 1.0875 1.4 1.0899 1.3973 1.0894 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">3 1 1 6 5 5 7 4 4 14 3 3 3 9 9 12 4 4 8 3 3 3 7 7 30 6 6 6 15 15 32 7 7 11 10 10 10 17 17 18 6 6 6 35 35 36 6 6 6 38 38 39 2 2 5 9 9 20 4 4 4 41 41 42 11 11 11 44 44 45 11 11 11 47 47 48 5 5 22 15 15 24 15 15 25 19 19 27 19 19 28 20 20 26 21 21 26 24 24 25 22 22 29 23 23 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">50 6 8 8 7 16 16 14 19 19 9 12 13 12 13 13 8 10 10 7 30 31 30 31 31 15 32 33 32 33 33 11 14 14 17 18 34 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 10 10 20 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 22 23 23 24 51 51 25 52 52 27 53 53 28 54 54 26 55 55 26 56 56 25 57 57 29 58 58 29 59 59 28 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">102.819 105.1349 105.9691 114.5801 105.1402 112.5027 116.2074 108.913 117.8004 122.7894 111.1794 105.6326 107.5545 110.9749 111.3104 109.9843 122.2934 110.9522 126.7208 111.7612 108.0004 112.4987 108.9325 108.4574 107.0307 113.6353 108.1145 109.9224 110.2005 109.8512 104.7269 129.1446 108.9572 121.8833 110.0732 109.9752 108.671 111.053 108.386 108.6215 111.2325 111.4922 111.0827 107.9025 107.8889 107.0519 110.0434 111.5706 112.9486 106.9838 106.8221 108.1873 122.1938 133.2192 104.5341 120.3719 120.2544 119.3665 107.7865 109.8948 114.0127 107.926 109.3846 107.6826 111.0823 111.4909 111.4579 107.2543 107.3638 107.9847 111.7421 110.8852 111.3777 107.2793 108.0923 107.2548 116.9326 122.5662 120.4791 120.1845 120.0838 119.7314 120.2011 119.9304 119.8684 119.255 120.1232 120.6103 119.2508 120.7991 119.9413 120.2763 119.812 119.9116 120.2664 119.8145 119.9189 119.7039 120.1599 120.1359 120.6141 119.4858 119.9001 120.6281 119.4561 119.9144 119.7592 120.0505 120.1888</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">50 50 1 1 1 8 8 8 1 1 1 6 6 6 7 7 16 16 5 5 16 16 5 5 5 7 7 7 4 4 19 19 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 9 9 9 12 12 12 4 4 4 10 10 10 4 4 8 8 6 6 32 32 33 33 7 7 7 14 14 14 7 7 11 11 10 10 10 18 18 18 34 34 34 10 10 10 17 17 17 34 34 34 9 9 21 21 9 9 20 20 5 5 23 23 5 5 22 22 15 15 51 51 15 15 52 52 19 19 53 53 19 19 54 54 20 20 55 55 21 21 56 56 22 22 58 58 23 23 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">3 3 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 16 16 16 16 16 16 14 14 14 14 19 19 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">6 8 9 12 13 9 12 13 7 30 31 7 30 31 14 19 14 19 8 10 8 10 41 42 43 41 42 43 2 10 2 10 22 23 22 23 15 32 33 15 32 33 15 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 30 31 3 30 31 11 14 11 14 20 21 20 21 20 21 17 18 34 17 18 34 2 5 2 5 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 24 51 24 51 25 52 25 52 27 53 27 53 28 54 28 54 26 55 26 55 26 56 26 56 29 58 29 58 29 59 29 59 25 57 25 57 24 57 24 57 28 60 28 60 27 60 27 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">141.4479 -96.8431 54.9886 -65.4792 177.0857 -60.9319 178.6004 61.1652 65.2425 -174.9534 -57.0549 -179.3199 -59.5158 58.3828 12.3439 158.2181 139.7382 -74.3876 170.523 -11.4533 45.4163 -136.56 171.4874 54.1099 -66.8774 -67.2466 175.3759 54.3886 173.4015 -8.9199 29.5809 -152.7405 169.3492 -8.9462 -49.7979 131.9067 -176.511 -53.8451 59.9244 -59.2508 63.4151 177.1846 63.5982 -173.7359 -59.9664 -177.3011 -56.8095 62.5023 62.0975 -177.4109 -58.0991 -61.5142 58.9774 178.2891 168.9706 50.3779 -71.7539 -69.0136 172.3937 50.2619 54.4022 -64.1905 173.6777 35.7966 -83.4579 160.3799 -141.9007 98.8448 -17.3173 -172.562 6.0329 5.3538 -176.0513 -89.0754 91.9057 149.4145 -29.6044 34.528 -144.4909 119.1216 -118.2105 0.5699 -59.3134 63.3545 -177.8651 179.1003 1.7963 -2.183 -179.4871 61.5165 -58.0498 -178.8006 -60.5146 179.9191 59.1683 -179.7568 60.6768 -60.074 58.113 -61.5196 179.12 -179.7989 60.5686 -58.7918 -60.6978 179.6696 60.3092 -179.42 0.3655 -0.3924 179.3931 179.4193 -0.4898 0.3906 -179.5185 -177.3925 3.8394 0.9406 -177.8274 176.928 -4.1485 -1.3086 177.6149 0.1266 179.9762 -179.6596 0.1899 -0.1229 -179.9874 179.7862 -0.0783 0.1009 -179.8363 178.8628 -1.0744 0.6423 -179.7831 -178.2906 1.2841 0.1441 179.9441 -179.7053 0.0947 -0.1459 -179.946 179.7184 -0.0816 -0.7613 179.6725 179.1756 -0.3906 0.3845 179.9501 -179.1882 0.3774</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</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= 27966 NPrTT= 141417 LenC2= 22356 LenP2D= 66899.</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= 352 RedAO= T EigKep= 6.79D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 13 out of a maximum of 336</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">0.00147 0.00254 0.00282 0.00290 0.00313 0.00319 0.00478 0.00495 0.00752 0.00785 0.00806 0.00892 0.01075 0.01156 0.01295 0.01353 0.01517 0.01546 0.01736 0.01972 0.02034 0.02048 0.02072 0.02076 0.02084 0.02103 0.02104 0.02107 0.02110 0.02115 0.02118 0.02121 0.02123 0.02127 0.02136 0.02425 0.03114 0.03804 0.03951 0.04013 0.04193 0.04730 0.04815 0.05256 0.05343 0.05458 0.05499 0.05536 0.05538 0.05630 0.05638 0.05644 0.05690 0.05766 0.05781 0.06307 0.06576 0.07160 0.07647 0.09623 0.09759 0.13096 0.13148 0.14757 0.15299 0.15529 0.15882 0.15949 0.15983 0.15996 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16009 0.16023 0.16048 0.16110 0.16189 0.16324 0.16690 0.16841 0.17126 0.18023 0.18129 0.20543 0.21954 0.21992 0.22001 0.22007 0.22053 0.22326 0.22746 0.23238 0.23654 0.23824 0.24195 0.24620 0.25085 0.25252 0.26045 0.27209 0.27751 0.28132 0.28959 0.29030 0.29079 0.29931 0.30867 0.31423 0.31663 0.31818 0.32085 0.32363 0.32468 0.32598 0.32785 0.32823 0.32955 0.33123 0.33279 0.33578 0.33632 0.33745 0.33777 0.33934 0.33976 0.34119 0.34178 0.34228 0.34259 0.34350 0.34363 0.34444 0.34496 0.34588 0.34827 0.34893 0.34938 0.34966 0.34984 0.35076 0.35109 0.35124 0.35232 0.36942 0.38950 0.39542 0.40585 0.41567 0.41601 0.41783 0.42370 0.44891 0.45174 0.45266 0.45681 0.45833 0.45937 0.46190 0.46303 0.47987 0.50910 0.88842</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.08862636D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00183614 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000062 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="326">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 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 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</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">0.000041 0.000006 0.008276 0.001836</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">-6.668163e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 50 14 6 8 5 7 16 14 19 9 12 13 8 10 30 31 15 32 33 11 14 17 18 34 35 36 37 38 39 40 20 21 41 42 43 44 45 46 47 48 49 22 23 24 51 25 52 27 53 28 54 26 55 26 56 57 29 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.5137 0.9934 1.2693 1.5234 1.4975 1.4332 1.4183 1.4859 1.4424 1.4261 1.576 1.5452 1.5491 1.5082 1.3836 1.1067 1.1081 1.5211 1.1051 1.1076 1.5151 1.472 1.5538 1.5535 1.109 1.1026 1.1049 1.1024 1.1029 1.1053 1.1052 1.4206 1.4205 1.101 1.1004 1.1082 1.1039 1.1051 1.1058 1.1057 1.1037 1.1057 1.4196 1.4203 1.4131 1.0974 1.4127 1.0968 1.4104 1.0919 1.4109 1.095 1.4141 1.0961 1.4144 1.096 1.0957 1.4148 1.0956 1.414 1.0958 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">3 1 1 6 5 5 7 4 4 14 3 3 3 9 9 12 4 4 8 3 3 3 7 7 30 6 6 6 15 15 32 7 7 11 10 10 10 17 17 18 6 6 6 35 35 36 6 6 6 38 38 39 2 2 5 9 9 20 4 4 4 41 41 42 11 11 11 44 44 45 11 11 11 47 47 48 5 5 22 15 15 24 15 15 25 19 19 27 19 19 28 20 20 26 21 21 26 24 24 25 22 22 29 23 23 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">50 6 8 8 7 16 16 14 19 19 9 12 13 12 13 13 8 10 10 7 30 31 30 31 31 15 32 33 32 33 33 11 14 14 17 18 34 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 10 10 20 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 22 23 23 24 51 51 25 52 52 27 53 53 28 54 54 26 55 55 26 56 56 25 57 57 29 58 58 29 59 59 28 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">101.8994 106.5129 105.0566 116.1356 105.9445 115.8676 119.7553 109.764 120.4959 126.3503 111.2158 106.2306 107.2573 111.3961 111.4457 109.0704 120.011 111.0575 128.9176 111.1378 106.7296 112.8497 110.5085 107.8096 107.7665 115.3178 106.7036 108.1352 110.2341 108.7499 107.4059 129.327 108.0807 122.5302 110.6812 110.9823 108.384 110.8466 107.8436 107.9774 110.449 109.7635 110.7538 108.7029 108.6731 108.4432 109.2212 110.463 112.8053 108.131 107.2679 108.8007 124.3281 130.6062 105.0155 121.0796 120.8934 118.0217 107.0343 109.6636 111.5591 109.0387 110.6379 108.8664 110.1107 111.0849 110.2968 108.5066 108.4366 108.3324 111.3818 110.0477 110.3003 108.3114 108.2771 108.4404 119.0401 120.9061 120.0465 121.1404 119.3062 119.5501 121.0987 119.2124 119.6874 119.4185 119.4132 121.1522 119.7928 119.6969 120.4796 120.1402 119.852 120.0057 120.1952 119.8091 119.994 119.3987 120.2982 120.3006 120.8836 119.1241 119.9914 120.4856 119.395 120.1127 119.3584 120.3363 120.3038</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="154">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">50 50 1 1 1 8 8 8 1 1 1 6 6 6 7 7 16 16 5 5 16 16 5 5 5 7 7 7 4 4 19 19 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 9 9 9 12 12 12 4 4 4 10 10 10 4 4 8 8 6 6 32 32 33 33 7 7 7 14 14 14 7 7 11 11 10 10 10 18 18 18 34 34 34 10 10 10 17 17 17 34 34 34 9 9 21 21 9 9 20 20 5 5 23 23 5 5 22 22 15 15 51 51 15 15 52 52 19 19 53 53 19 19 54 54 20 20 55 55 21 21 56 56 22 22 58 58 23 23 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">3 3 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 16 16 16 16 16 16 14 14 14 14 19 19 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">6 8 9 12 13 9 12 13 7 30 31 7 30 31 14 19 14 19 8 10 8 10 41 42 43 41 42 43 2 10 2 10 22 23 22 23 15 32 33 15 32 33 15 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 30 31 3 30 31 11 14 11 14 20 21 20 21 20 21 17 18 34 17 18 34 2 5 2 5 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 24 51 24 51 25 52 25 52 27 53 27 53 28 54 28 54 26 55 26 55 26 56 26 56 29 58 29 58 29 59 29 59 25 57 25 57 24 57 24 57 28 60 28 60 27 60 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">134.1286 -102.1242 56.5176 -64.854 178.6096 -60.0509 178.5775 62.0411 63.2963 -176.1441 -57.9528 -179.3262 -58.7667 59.4246 3.4299 163.9142 138.8406 -60.6751 174.9404 -3.8218 41.6272 -137.135 173.06 54.9098 -65.7809 -57.9747 -176.1249 63.1844 175.8276 -1.8319 16.7682 -160.8913 159.6723 -21.3115 -43.3036 135.7126 -175.2842 -52.5036 62.7693 -56.9823 65.7984 -178.9288 65.0861 -172.1333 -56.8604 -175.3502 -55.5075 64.2049 63.3938 -176.7635 -57.051 -60.0376 59.8051 179.5175 168.8175 50.0107 -71.9982 -69.2341 171.9592 49.9502 54.1678 -64.6389 173.3521 43.6846 -74.6177 167.8433 -137.8 103.8976 -13.6413 -174.405 2.74 6.9726 -175.8825 -89.2415 91.6132 149.8778 -29.2675 32.3741 -146.7712 115.2371 -121.2473 -2.836 -61.5435 61.9722 -179.6166 -177.9765 -0.5225 -0.5958 176.8582 60.5783 -59.6508 -179.7843 -63.0156 176.7554 56.6219 178.9806 58.7516 -61.3819 59.3054 -60.8298 179.5658 -177.2739 62.5909 -57.0134 -59.3515 -179.4867 60.909 -179.9367 -0.5949 -0.7675 178.5743 179.9174 0.3675 0.7465 -178.8034 179.3033 0.7435 0.2785 -178.2813 179.847 -2.1599 -1.1467 176.8464 0.2677 179.7403 -179.0726 0.4 -0.2261 -179.767 179.3217 -0.2192 0.7865 -179.5519 179.3206 -1.0179 0.9625 -179.9803 -177.0147 2.0424 0.2729 179.7019 -179.1989 0.23 -0.2934 -179.7224 179.2466 -0.1824 -0.9727 179.4672 179.3687 -0.1915 0.089 179.6493 -178.9614</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.903708"
                                 y3="-0.700893"
                                 z3="-1.299925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.970629"
                                 y3="2.265948"
                                 z3="-0.124026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.07554"
                                 y3="-0.783318"
                                 z3="0.116155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.821522"
                                 y3="-0.43502"
                                 z3="0.506549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.134858"
                                 y3="0.157002"
                                 z3="0.468996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.567201"
                                 y3="-1.023429"
                                 z3="0.322916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.902538"
                                 y3="0.680306"
                                 z3="0.447033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.569776"
                                 y3="0.516951"
                                 z3="0.669897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.415412"
                                 y3="0.074791"
                                 z3="-0.378252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.556525"
                                 y3="1.835238"
                                 z3="0.126491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.990575"
                                 y3="3.186741"
                                 z3="-0.188911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.851468"
                                 y3="-2.407375"
                                 z3="-0.281224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.827149"
                                 y3="-1.047981"
                                 z3="1.837122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.009076"
                                 y3="1.570559"
                                 z3="0.092738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.896127"
                                 y3="-0.153862"
                                 z3="-0.279914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.649396"
                                 y3="-1.369558"
                                 z3="1.655806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.385642"
                                 y3="3.604127"
                                 z3="-1.611135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.478338"
                                 y3="4.212862"
                                 z3="0.842177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.233617"
                                 y3="-0.670977"
                                 z3="0.037794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.622696"
                                 y3="0.356945"
                                 z3="0.80767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.570888"
                                 y3="-0.863733"
                                 z3="-1.286479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.53266"
                                 y3="-0.156396"
                                 z3="0.224858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.046082"
                                 y3="-1.950683"
                                 z3="-0.512752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.002595"
                                 y3="0.152181"
                                 z3="0.889083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.950436"
                                 y3="-1.065362"
                                 z3="-1.199917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.669856"
                                 y3="-0.559917"
                                 z3="-0.112213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.632196"
                                 y3="-0.938996"
                                 z3="-0.124104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.163079"
                                 y3="-2.72008"
                                 z3="-0.847883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.454339"
                                 y3="-2.223074"
                                 z3="-0.652829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.773409"
                                 y3="0.526922"
                                 z3="1.76827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.095211"
                                 y3="1.40291"
                                 z3="0.230897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.103745"
                                 y3="0.123639"
                                 z3="-1.447011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.160171"
                                 y3="1.070487"
                                 z3="0.035367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.128361"
                                 y3="3.128974"
                                 z3="-0.13508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.899083"
                                 y3="-2.694909"
                                 z3="-0.13883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.224549"
                                 y3="-3.181465"
                                 z3="0.175793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.642162"
                                 y3="-2.418386"
                                 z3="-1.359269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.844927"
                                 y3="-1.41129"
                                 z3="2.038848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.136985"
                                 y3="-1.725491"
                                 z3="2.35367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.746153"
                                 y3="-0.060413"
                                 z3="2.299711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.682826"
                                 y3="-1.892367"
                                 z3="1.524574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.450838"
                                 y3="-2.129225"
                                 z3="1.645715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.667765"
                                 y3="-0.877288"
                                 z3="2.640003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.478514"
                                 y3="3.67886"
                                 z3="-1.712424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.039614"
                                 y3="2.877085"
                                 z3="-2.35332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.966016"
                                 y3="4.579876"
                                 z3="-1.872967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.199381"
                                 y3="3.927868"
                                 z3="1.860643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.574627"
                                 y3="4.303694"
                                 z3="0.816871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.065652"
                                 y3="5.20632"
                                 z3="0.642219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.026738"
                                 y3="-1.180593"
                                 z3="-1.447643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.113593"
                                 y3="0.916821"
                                 z3="1.588559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.017862"
                                 y3="-1.256993"
                                 z3="-2.137722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.671099"
                                 y3="0.853152"
                                 z3="0.620357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.045543"
                                 y3="-2.337589"
                                 z3="-0.695157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.560089"
                                 y3="0.551298"
                                 z3="1.734921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.467324"
                                 y3="-1.61654"
                                 z3="-1.984083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.743967"
                                 y3="-0.717381"
                                 z3="-0.047406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.6382"
                                 y3="-0.543831"
                                 z3="0.016436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.021626"
                                 y3="-3.71372"
                                 z3="-1.271463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.318507"
                                 y3="-2.82762"
                                 z3="-0.916899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 31 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.27569999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H31N3O2/c1-18(2)22-21(25(5)27(23(22)28)20-14-10-7-11-15-20)17-26(29)24(3,4)16-19-12-8-6-9-13-19/h6-15,18,29H,16-17H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,16,26,29,24,25,27,28,20,21,22,23,9,8,11,15,19,7,10,14,6,4,3,5,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:60OO1NNNCC3CCC3CCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s3s7;s6;s7;s10;s6;s6;s2s5s10;s9;s4;s11;s11;s5;s15;s15;s19;s19;s20;s21;s24s25;s22;s23;s27s28;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3335248 0.0722215 0.0639048</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-9.99357 -9.95349 -9.94846 -9.94833 -9.94521 -9.92975 -9.91138 -9.90951 -9.90699 -9.90434 -9.90331 -9.90320 -9.90271 -9.90160 -9.90077 -9.89988 -9.89969 -9.89746 -9.89637 -9.89583 -9.89040 -9.87690 -9.87218 -9.86930 -0.99314 -0.98291 -0.94329 -0.81049 -0.79719 -0.78289 -0.76349 -0.75619 -0.72609 -0.70396 -0.69099 -0.67925 -0.67899 -0.66609 -0.63391 -0.62170 -0.62022 -0.61688 -0.60960 -0.56814 -0.55645 -0.54840 -0.53688 -0.53470 -0.51151 -0.50295 -0.49864 -0.48181 -0.46591 -0.45578 -0.44968 -0.44100 -0.42759 -0.42508 -0.42143 -0.41465 -0.40470 -0.40266 -0.39873 -0.39173 -0.38628 -0.38152 -0.37996 -0.37878 -0.37368 -0.37216 -0.36965 -0.36543 -0.36131 -0.35642 -0.35447 -0.35015 -0.34142 -0.33367 -0.33206 -0.32538 -0.32252 -0.32167 -0.31467 -0.30529 -0.30312 -0.30193 -0.30022 -0.29803 -0.29507 -0.29061 -0.28928 -0.28677 -0.25512 -0.24721 -0.22860 -0.22811 -0.22326 -0.21260 -0.20209 -0.18458 -0.18047</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.05832 -0.03591 -0.03520 -0.03253 -0.02388 0.02612 0.03719 0.05442 0.06425 0.07163 0.07950 0.08622 0.09171 0.09400 0.09758 0.10349 0.10684 0.10816 0.11491 0.11838 0.11965 0.12338 0.12866 0.13167 0.13555 0.13666 0.13798 0.14049 0.14293 0.14453 0.14613 0.14986 0.15184 0.15372 0.16029 0.16438 0.17108 0.17554 0.17709 0.17999 0.18761 0.19070 0.19321 0.19349 0.19824 0.19922 0.20344 0.20560 0.20952 0.21046 0.21773 0.22573 0.22920 0.22957 0.23262 0.23742 0.23888 0.24344 0.25145 0.25862 0.26360 0.27013 0.27354 0.27446 0.28169 0.28331 0.28693 0.29144 0.29326 0.29743 0.29979 0.30502 0.31597 0.32334 0.32906 0.33384 0.33498 0.33775 0.34014 0.34475 0.34580 0.35239 0.35744 0.35875 0.36021 0.36421 0.36966 0.37570 0.37658 0.38404 0.38590 0.39002 0.39219 0.39716 0.39761 0.40511 0.40711 0.41049 0.41300 0.41478 0.41933 0.42454 0.43037 0.43105 0.43411 0.43942 0.44615 0.45381 0.46412 0.47234 0.47792 0.48025 0.48874 0.49498 0.50253 0.51350 0.51770 0.52224 0.53048 0.53686 0.54300 0.54346 0.56106 0.57559 0.58093 0.58939 0.59233 0.60389 0.60773 0.61804 0.62300 0.62729 0.63024 0.63516 0.63964 0.65426 0.65946 0.66285 0.66964 0.67116 0.69466 0.70227 0.71440 0.72461 0.73905 0.74309 0.75629 0.78341 0.79901 0.81026 0.82190 0.82434 0.84985 0.86532 0.86935 0.89196 0.89897 0.90673 0.91672 0.92389 0.93430 0.93850 0.94346 0.94712 0.96404 0.97094 0.97761 0.98217 0.98874 0.99622 0.99942 1.00581 1.02601 1.02739 1.04368 1.04645 1.05064 1.05972 1.07301 1.07990 1.09109 1.09728 1.10905 1.11992 1.12904 1.13336 1.14187 1.14675 1.15466 1.16147 1.16536 1.17287 1.18475 1.19708 1.20736 1.21964 1.23118 1.24759 1.26428 1.27396 1.28608 1.29964 1.30683 1.33692 1.34352 1.35154 1.35760 1.36805 1.45651 1.46734 1.48745 1.51127 1.52716 1.59472 1.61797 1.71528 1.77288 22.30271 22.33665 22.40444 22.52182 22.55040 22.56019 22.56123 22.56385 22.57390 22.58480 22.61424 22.63913 22.64433 22.64510 22.66062 22.66103 22.67268 22.69138 22.69369 22.70088 22.72295 22.79268 22.80131 22.81828 31.51775 31.52857 31.56632 41.49237 41.59353</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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>
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                        <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">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <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>
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                        <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>
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                        <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>
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                        <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">3.0623 -2.5348 1.8956</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4041</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-176.8433 -172.0540 -170.6808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.8566 1.7558 5.9821</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6506 1.1387 2.5119 10.8566 1.7558 5.9821</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.6496 -18.5538 -5.3467 -8.1220 -77.7176 8.9414 16.9078 -6.5231 -15.9409 5.9221</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16601.6710 -3519.1205 -1047.8561 335.9178 21.8815 378.7020 -10.8229 -85.0247 -22.0267 -3703.0848 -3194.0817 -762.0006 237.7155 12.1707 57.0975</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>
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                                 id="a1"
                                 x3="0.879121"
                                 y3="-0.50088"
                                 z3="-1.409204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.021143"
                                 y3="2.318944"
                                 z3="-0.25744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.060945"
                                 y3="-0.711368"
                                 z3="0.078713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.807332"
                                 y3="-0.356344"
                                 z3="0.557568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.12052"
                                 y3="0.18221"
                                 z3="0.358822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.535603"
                                 y3="-1.027035"
                                 z3="0.294352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.915179"
                                 y3="0.740331"
                                 z3="0.444037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.555946"
                                 y3="0.547071"
                                 z3="0.7142">
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                              </property>
                           </atom>
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                                 id="a9"
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                                 y3="0.116947"
                                 z3="-0.281668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.898475"
                                 z3="0.104395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.040384"
                                 y3="3.269054"
                                 z3="-0.231884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.797854"
                                 y3="-2.372837"
                                 z3="-0.41808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.74823"
                                 y3="-1.210925"
                                 z3="1.817733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.029167"
                                 y3="1.587094"
                                 z3="0.044884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.949195"
                                 y3="-0.154523"
                                 z3="-0.216756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.662286"
                                 y3="-1.311169"
                                 z3="1.686858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.355596"
                                 y3="3.640459"
                                 z3="-1.707338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.596034"
                                 y3="4.34597"
                                 z3="0.740081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.219682"
                                 y3="-0.678972"
                                 z3="0.068949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.713299"
                                 y3="0.217315"
                                 z3="0.921648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.626151"
                                 y3="-0.77206"
                                 z3="-1.302217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.540183"
                                 y3="-0.21336"
                                 z3="0.30267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.007731"
                                 y3="-1.977549"
                                 z3="-0.465781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.102732"
                                 y3="-0.033067"
                                 z3="0.982767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.015045"
                                 y3="-1.024639"
                                 z3="-1.247264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.759871"
                                 y3="-0.658672"
                                 z3="-0.101899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.63368"
                                 y3="-1.052955"
                                 z3="0.004909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.112221"
                                 y3="-2.811307"
                                 z3="-0.740787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.430383"
                                 y3="-2.356168"
                                 z3="-0.506963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.741311"
                                 y3="0.451682"
                                 z3="1.801131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.087564"
                                 y3="1.451978"
                                 z3="0.358666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.139994"
                                 y3="0.279261"
                                 z3="-1.328778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.236474"
                                 y3="1.047955"
                                 z3="0.277502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.062241"
                                 y3="3.240373"
                                 z3="-0.11681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.831454"
                                 y3="-2.710538"
                                 z3="-0.235196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.101363"
                                 y3="-3.140297"
                                 z3="-0.035024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.645594"
                                 y3="-2.275332"
                                 z3="-1.505568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.750523"
                                 y3="-1.635235"
                                 z3="1.995837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.999736"
                                 y3="-1.911673"
                                 z3="2.23056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.691002"
                                 y3="-0.258944"
                                 z3="2.376248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.643933"
                                 y3="-1.725761"
                                 z3="1.629909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.389713"
                                 y3="-2.129382"
                                 z3="1.575724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.827837"
                                 y3="-0.814701"
                                 z3="2.663731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.447439"
                                 y3="3.661713"
                                 z3="-1.868429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.912266"
                                 y3="2.907286"
                                 z3="-2.405264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.947211"
                                 y3="4.639774"
                                 z3="-1.946993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.334565"
                                 y3="4.115341"
                                 z3="1.789377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.695639"
                                 y3="4.396791"
                                 z3="0.659853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.180761"
                                 y3="5.339693"
                                 z3="0.489597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.061406"
                                 y3="-1.034081"
                                 z3="-1.593081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.21594"
                                 y3="0.717141"
                                 z3="1.76251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.058688"
                                 y3="-1.049169"
                                 z3="-2.199006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.692242"
                                 y3="0.797097"
                                 z3="0.687516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.989774"
                                 y3="-2.31144"
                                 z3="-0.692288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.67261"
                                 y3="0.266604"
                                 z3="1.869804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.5167"
                                 y3="-1.498834"
                                 z3="-2.098597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.838004"
                                 y3="-0.849644"
                                 z3="-0.059278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.650974"
                                 y3="-0.685958"
                                 z3="0.180222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.941159"
                                 y3="-3.812154"
                                 z3="-1.152989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.285824"
                                 y3="-3.003782"
                                 z3="-0.72689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 31 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.27569999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H31N3O2/c1-18(2)22-21(25(5)27(23(22)28)20-14-10-7-11-15-20)17-26(29)24(3,4)16-19-12-8-6-9-13-19/h6-15,18,29H,16-17H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,16,26,29,24,25,27,28,20,21,22,23,9,8,11,15,19,7,10,14,6,4,3,5,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:60OO1NNNCC3CCC3CCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s3s7;s6;s7;s10;s6;s6;s2s5s10;s9;s4;s11;s11;s5;s15;s15;s19;s19;s20;s21;s24s25;s22;s23;s27s28;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3212648 0.0714196 0.0630327</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= 326 326 326 326 327 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 27966 NPrTT= 141417 LenC2= 22265 LenP2D= 66488.</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= 352 RedAO= T EigKep= 6.97D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 324 325 326 326 327 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">-1245.46915980099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.31374273105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.155417069936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.83196165673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.518218925675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.76421795846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.067743698268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.02698810091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262770142448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10571394471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078725843805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10740478782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001690843109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10927700812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001872220302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10935280367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075795543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10936395395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011150284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10945775238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093798427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949574363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037991253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949115932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004584308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949618388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005024560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949637406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949637957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949637968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949637984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.10949637980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1246.10949638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.240811460767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.395523129313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.160872719599e+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=      394606 IEndB=      394606 NGot=   939524096 MDV=   939270387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270387 LenY=   939146042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.20480037e+00 -9.97262004e-01 7.45794860e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026583522 -0.007112806 -0.042880499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061554487 0.055008824 -0.019601992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010132479 0.005329172 0.037005726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012023189 0.008193889 0.016392175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003064487 -0.005662544 -0.017516633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007775740 -0.004231346 0.005046452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006256331 -0.013222339 -0.009985672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005914757 -0.001073275 0.010984213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006863097 0.008152793 -0.012245501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010062997 0.002867371 -0.001053583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010371773 0.000414791 0.000950538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002046202 -0.003218993 -0.003218401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003987915 -0.004176442 0.002034086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057441613 -0.053322652 0.025577689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009402280 0.004984025 -0.001721559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003326308 -0.014393269 -0.001734418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004241264 0.001004799 -0.006174621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004552279 0.004789846 0.002990678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009502041 0.013849466 0.010140228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607121 0.001562644 0.002626737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000603208 -0.001750016 -0.003631377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138934 0.009814064 0.004800627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008357636 -0.001443767 0.000046191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005492146 0.003876494 0.009211116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005186536 -0.006137977 -0.007925022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009935695 -0.001652039 0.000557819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009176911 0.002987809 -0.000429484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001216625 -0.008768510 -0.003902028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009126174 -0.005711798 -0.002498181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000450296 -0.001934894 -0.006096495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003926658 -0.005427040 0.001781053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001016720 -0.003275328 0.004940550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001081174 -0.001375944 0.003732466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007741389 0.001320911 -0.000376247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004427947 -0.000278044 0.001583852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004263259 -0.002092019 0.004840473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286731 0.001548897 -0.003073262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002530458 -0.000636952 -0.000878051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005074848 -0.003673328 0.000749788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353524 0.006978495 0.002594317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610619 0.003271072 -0.000658658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272947 0.002162843 -0.002019498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001009610 0.005979651 0.002031059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978990 -0.000134346 0.001455538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003196971 -0.004417921 -0.004208197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003916537 0.006823811 -0.000660382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002968021 -0.002105600 0.007046401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002849251 -0.000924706 -0.001311808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003892057 0.006454015 -0.001992467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012014275 0.006916828 -0.001883107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003384618 0.003561425 0.003663268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003144869 -0.000997673 -0.003863109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001205646 -0.001881949 0.000656855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004450213 0.000015660 0.000037069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823943 0.001917670 0.003775723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518974 -0.002320315 -0.003532168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005618237 -0.000659280 0.000281804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003430200 0.001583019 0.000638961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797141 -0.003958581 -0.001814949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004396292 -0.003398590 -0.001286081</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061554487</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011279108</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">-1246.12883839677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885166885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013272079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885098683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000682020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885177096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000784134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885181342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885181906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885182003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885182004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12885181998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000057</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">-1246.12885182</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239738067502e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.349056257314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.138276843621e+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=      394606 IEndB=      394606 NGot=   939524096 MDV=   939270387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270387 LenY=   939146042</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="352">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-18.788632 -18.722686 -14.075496 -14.067565 -14.052596 -9.989193 -9.954865 -9.954731 -9.954435 -9.947541 -9.938078 -9.917778 -9.911035 -9.910372 -9.908686 -9.908064 -9.907749 -9.907583 -9.907292 -9.906947 -9.906427 -9.905228 -9.904976 -9.903413 -9.900671 -9.897925 -9.882490 -9.871499 -9.868540 -0.975150 -0.962385 -0.916115 -0.816300 -0.800804 -0.778275 -0.763911 -0.752034 -0.725119 -0.702051 -0.690270 -0.678202 -0.675413 -0.666777 -0.633200 -0.627234 -0.620076 -0.618355 -0.601014 -0.571405 -0.559849 -0.546561 -0.538390 -0.533631 -0.509476 -0.502420 -0.497608 -0.480328 -0.464039 -0.455199 -0.447178 -0.443130 -0.428337 -0.427030 -0.421617 -0.412483 -0.404859 -0.402002 -0.398784 -0.389921 -0.385552 -0.384256 -0.376370 -0.375868 -0.373183 -0.370798 -0.368683 -0.367241 -0.363181 -0.356177 -0.348586 -0.342178 -0.341176 -0.330277 -0.328260 -0.326452 -0.325675 -0.319846 -0.317074 -0.305856 -0.302768 -0.301061 -0.299887 -0.297821 -0.292453 -0.289556 -0.283128 -0.282254 -0.255783 -0.244973 -0.228688 -0.227643 -0.224636 -0.206539 -0.195888 -0.191461 -0.177005 -0.059997 -0.040088 -0.039812 -0.038804 -0.027910 -0.000283 0.035401 0.048723 0.057590 0.067537 0.075922 0.081427 0.087922 0.091167 0.095493 0.100162 0.103134 0.105205 0.108775 0.113498 0.117750 0.121178 0.126990 0.129285 0.130501 0.133088 0.135245 0.136345 0.139269 0.141187 0.142325 0.145250 0.148971 0.150748 0.157871 0.163677 0.167577 0.170673 0.173569 0.177854 0.182843 0.184828 0.187872 0.189784 0.193985 0.198443 0.201277 0.204388 0.205448 0.210598 0.212312 0.219072 0.223082 0.225144 0.228795 0.232556 0.235979 0.238765 0.245633 0.256928 0.264790 0.269099 0.269859 0.270612 0.275499 0.279563 0.284483 0.290467 0.292053 0.293108 0.294999 0.303429 0.314101 0.318744 0.325326 0.328723 0.331080 0.332829 0.338532 0.339640 0.345039 0.348153 0.349823 0.353097 0.353650 0.357395 0.363370 0.368402 0.370063 0.378723 0.381960 0.384131 0.388045 0.390022 0.394711 0.396507 0.400650 0.402983 0.407278 0.407364 0.415696 0.418874 0.426137 0.427153 0.429893 0.432918 0.437794 0.446762 0.460456 0.463954 0.467828 0.469961 0.477161 0.484532 0.498038 0.502312 0.509273 0.512769 0.523292 0.529176 0.534626 0.542507 0.554562 0.559448 0.568273 0.578497 0.585932 0.595154 0.595822 0.606764 0.612752 0.617322 0.618908 0.619631 0.630895 0.639955 0.646616 0.657749 0.662177 0.666498 0.684356 0.700175 0.703950 0.719137 0.726822 0.738047 0.750384 0.789880 0.797161 0.805923 0.821604 0.830527 0.854707 0.866897 0.870916 0.892408 0.893374 0.904173 0.910519 0.917940 0.930932 0.934559 0.938473 0.941669 0.955159 0.961373 0.966455 0.979042 0.984249 0.989665 0.993174 1.002957 1.021616 1.025815 1.039287 1.042295 1.044673 1.053379 1.066579 1.080417 1.085540 1.089335 1.104804 1.114453 1.120824 1.128747 1.133381 1.137846 1.152758 1.156461 1.159614 1.162767 1.182707 1.196470 1.200460 1.217828 1.226234 1.247109 1.254267 1.266221 1.276933 1.287016 1.300551 1.321229 1.329180 1.338960 1.356053 1.361056 1.433067 1.450977 1.475015 1.498939 1.519417 1.577888 1.601940 1.679997 1.774943 22.301059 22.330724 22.403981 22.516363 22.540302 22.552222 22.553941 22.556889 22.566315 22.586831 22.605221 22.628681 22.631606 22.642392 22.651150 22.654289 22.661811 22.678370 22.680739 22.696581 22.711692 22.770072 22.779374 22.800709 31.507199 31.518910 31.555501 41.471171 41.600272</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.118791 29.117350 22.046894 22.045003 22.049469 15.955440 15.956477 15.953479 15.961073 15.955248 15.956395 15.955568 15.954743 15.955970 15.955835 15.955771 15.957601 15.953499 15.956309 15.955835 15.954772 15.956201 15.954755 15.954531 15.955658 15.955626 15.955377 15.956908 15.956861 1.931774 2.377550 2.560695 1.864604 1.833997 1.517577 1.657897 1.590626 1.545206 1.429445 1.564501 1.609964 1.598974 1.727549 1.468186 1.679226 1.487467 1.546655 1.348048 1.528052 1.584301 1.437584 1.524804 1.503643 1.450508 1.478079 1.538109 1.299162 1.333624 1.289115 1.145667 1.258036 1.420541 1.190126 1.255471 1.320614 1.324277 1.341478 1.111201 1.230036 1.238247 1.292598 1.177904 1.213049 1.325457 1.234758 1.324329 1.283149 1.431707 1.355623 1.115145 1.394293 1.904166 1.332308 1.089985 1.073345 1.252614 1.316838 1.181409 1.368850 1.302136 1.364313 1.406902 1.394333 1.370575 1.203087 1.490466 1.338347 1.352341 2.243152 1.154912 1.135765 1.337401 1.531720 2.182426 1.975009 1.958567 1.778467 1.402453 1.403648 1.398989 1.684001 2.690088 2.003949 1.788784 1.438892 1.694886 1.172900 1.659378 1.443169 1.462467 1.619145 1.351355 1.414707 1.221680 1.336255 1.163245 1.339751 1.248952 1.159662 1.294456 1.171236 1.150712 1.215407 1.365642 1.196621 1.205399 1.357209 1.268481 1.223778 1.273893 1.288816 1.348807 1.221601 1.281024 1.467762 1.066882 1.322770 1.530050 1.335354 1.507850 1.784227 1.192744 1.204663 1.363180 1.407766 1.313754 1.370998 1.149395 1.241683 1.459194 1.442753 1.454567 1.242283 1.550547 1.301573 1.358122 1.582926 1.420588 1.293988 1.526762 1.338993 1.490363 1.569164 1.646500 1.408138 1.604462 1.364487 1.540218 1.410681 1.659611 1.671539 1.682388 1.677466 1.858646 1.787039 1.493038 1.905314 1.453708 1.605381 1.508878 1.917362 1.859877 1.808074 1.682146 1.875935 1.868212 1.759500 1.884814 1.744539 1.849616 2.084179 2.190400 1.832139 1.993706 1.978044 1.982053 1.833630 1.875473 2.173603 2.218315 2.110367 1.998725 2.062245 2.328236 2.141200 1.741191 2.061863 1.957666 1.992246 2.048030 2.793314 2.459299 1.900579 1.916481 1.871753 2.055527 2.031529 1.943790 2.118165 2.061604 1.856198 2.224277 2.026991 2.307666 2.208978 2.126491 2.408737 2.824705 2.711828 2.377754 1.916434 2.477534 2.052946 2.029973 2.121650 2.062362 2.225300 2.417292 2.703654 2.250414 2.447893 2.475708 2.445846 2.459110 2.489462 2.455873 2.645253 2.444202 2.711835 2.846367 2.651305 2.804833 2.770789 2.910959 2.938636 2.875674 2.867037 2.914406 2.954766 2.874507 2.893351 2.882717 2.864947 3.072072 3.023514 2.965058 2.951766 2.930825 2.827699 2.862946 2.924239 3.021115 2.934463 2.808664 2.867936 2.751576 2.749592 2.599583 2.683228 2.790991 2.785605 2.611674 2.777490 2.619166 2.680399 2.583349 2.696644 2.729903 2.677916 2.610144 2.685995 2.676466 2.763836 2.672055 2.865841 2.784304 2.986230 2.773595 2.766520 3.053091 2.757179 2.946572 2.888972 3.058636 3.021169 3.066866 3.424116 2.998667 3.740161 3.978482 4.311653 4.833937 5.191954 57.408464 57.408758 57.410286 57.418968 57.408136 57.404746 57.404497 57.405988 57.400473 57.408954 57.398571 57.389529 57.391642 57.397226 57.396203 57.394476 57.387100 57.396828 57.396926 57.389646 57.392142 57.381472 57.381520 57.404805 80.067833 80.089139 80.051470 105.849119 105.841883</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.239738067502D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11888.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T22:28:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
                            dictRef="x:label"
                            size="352">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|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>
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                             dictRef="g:totaloccup"
                             rows="352">1.13245 0.85929 0.95459 0.95150 1.14853 1.31708 0.93552 0.37621 0.49435 0.26692 1.13239 0.85926 0.96671 0.84249 1.15812 1.20158 1.06801 0.26766 0.34578 0.37031 1.15980 0.83027 0.86676 0.85149 1.01255 1.09295 0.77103 0.22300 0.26333 0.04380 1.15949 0.83059 0.83994 0.84690 0.84746 1.01654 1.10450 0.07786 0.14334 0.31281 1.15939 0.83069 0.83238 0.81586 0.87548 0.95836 1.17363 0.09516 0.12682 0.42540 1.17448 0.81391 0.74211 0.45573 0.75427 0.88587 0.88464 -0.02603 -0.04085 -0.04752 1.17437 0.81373 0.75818 0.38082 0.88827 0.86018 0.81872 -0.13091 -0.12515 0.22278 1.17427 0.81399 0.72888 0.68664 0.87693 0.84976 0.93283 0.11850 0.12699 0.15219 1.17421 0.81408 0.71676 0.72372 0.87371 0.89061 0.93178 0.07501 0.18154 0.28244 1.17426 0.81376 0.73818 0.49634 0.88165 0.92235 0.82636 -0.01684 -0.11319 0.23741 1.17428 0.81406 0.72140 0.61531 0.90593 0.85668 0.87349 0.13817 0.06903 0.01755 1.17420 0.81421 0.72351 0.71132 0.93387 0.86870 0.92748 0.23643 0.16173 0.22565 1.17420 0.81423 0.72375 0.71515 0.93738 0.92649 0.86752 0.26310 0.23114 0.14063 1.17447 0.81375 0.78637 0.22769 0.93035 0.81834 0.77451 0.09886 0.11998 0.15825 1.17437 0.81389 0.75548 0.38145 0.90680 0.80628 0.88377 -0.16116 0.07984 -0.14303 1.17424 0.81428 0.73236 0.72354 0.97778 0.87693 0.83584 0.21798 0.17043 0.14507 1.17422 0.81430 0.72544 0.69690 0.93788 0.91994 0.86600 0.23311 0.22355 0.14085 1.17422 0.81429 0.72619 0.69204 0.93384 0.89351 0.89461 0.23392 0.18316 0.18458 1.17438 0.81404 0.76601 0.32553 0.86632 0.89238 0.82326 -0.13966 -0.06467 0.12208 1.17435 0.81399 0.75204 0.53456 0.92649 0.81672 0.88964 0.06310 0.24184 0.18952 1.17436 0.81400 0.75279 0.53624 0.92744 0.81007 0.89368 0.07536 0.21603 0.20862 1.17434 0.81406 0.75332 0.54256 0.90366 0.93729 0.79368 0.02432 0.18173 0.23273 1.17431 0.81408 0.74970 0.52058 0.94996 0.89192 0.80303 0.15521 0.10603 0.22164 1.17438 0.81411 0.75505 0.51332 0.92538 0.80415 0.89288 0.03684 0.18993 0.14378 1.17439 0.81411 0.75519 0.51286 0.92488 0.80563 0.89146 0.02820 0.22068 0.11994 1.17438 0.81415 0.75455 0.52235 0.93912 0.80566 0.87879 0.14951 0.17242 0.03486 1.17439 0.81411 0.75577 0.51854 0.94362 0.89905 0.77867 0.13098 0.01004 0.20269 1.17438 0.81412 0.75505 0.51425 0.92094 0.91496 0.78675 -0.05846 0.16725 0.22951 1.17437 0.81416 0.75425 0.51876 0.93215 0.90280 0.79157 0.08237 0.06918 0.21581 0.50750 0.25608 0.50719 0.26585 0.50630 0.23600 0.51559 0.27261 0.51420 0.30000 0.51372 0.24960 0.51340 0.26238 0.51088 0.25069 0.51104 0.23336 0.51258 0.25451 0.51824 0.26766 0.50372 0.22936 0.51074 0.22878 0.51286 0.25416 0.50919 0.23338 0.51492 0.26108 0.51594 0.26845 0.51619 0.26945 0.50953 0.23396 0.51597 0.26567 0.47283 0.15398 0.52134 0.24243 0.51991 0.23413 0.50882 0.20655 0.51731 0.22473 0.51997 0.25187 0.51973 0.25129 0.51977 0.24757 0.51860 0.25062 0.51929 0.25215 0.51969 0.24809</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.436431 -0.212325 -0.114978 -0.179435 -0.293175 0.403400 0.339004 -0.460965 -0.663876 0.039694 -0.185882 -0.777105 -0.793602 0.097431 0.502320 -0.668459 -0.732183 -0.730375 0.420334 -0.402246 -0.408588 -0.357682 -0.386471 -0.249825 -0.247346 -0.245789 -0.227849 -0.218761 -0.255412 0.236425 0.226955 0.257701 0.211797 0.185803 0.236675 0.224215 0.238427 0.255597 0.232908 0.214106 0.266917 0.260477 0.232975 0.257429 0.223998 0.215609 0.214363 0.256502 0.218365 0.373197 0.236225 0.245960 0.284634 0.257962 0.228155 0.228975 0.232662 0.230781 0.228554 0.232226</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="352">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        y3="0.26660355"
                        z3="1.86980434"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.51669989"
                        y3="-1.49883419"
                        z3="-2.09859658"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.83800377"
                        y3="-0.84964448"
                        z3="-0.05927789"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.65097352"
                        y3="-0.68595836"
                        z3="0.180222"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.94115947"
                        y3="-3.81215415"
                        z3="-1.15298872"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.28582366"
                        y3="-3.00378166"
                        z3="-0.72689048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.27569999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H31N3O2/c1-18(2)22-21(25(5)27(23(22)28)20-14-10-7-11-15-20)17-26(29)24(3,4)16-19-12-8-6-9-13-19/h6-15,18,29H,16-17H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,16,26,29,24,25,27,28,20,21,22,23,9,8,11,15,19,7,10,14,6,4,3,5,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:60OO1NNNCC3CCC3CCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s3s7;s6;s7;s10;s6;s6;s2s5s10;s9;s4;s11;s11;s5;s15;s15;s19;s19;s20;s21;s24s25;s22;s23;s27s28;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H31N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.87912"
                        y3="-0.50088"
                        z3="-1.4092"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.02114"
                        y3="2.31894"
                        z3="-0.25744"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.06095"
                        y3="-0.71137"
                        z3="0.07871"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.80733"
                        y3="-0.35634"
                        z3="0.55757"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.12052"
                        y3="0.18221"
                        z3="0.35882"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5356"
                        y3="-1.02703"
                        z3="0.29435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91518"
                        y3="0.74033"
                        z3="0.44404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.55595"
                        y3="0.54707"
                        z3="0.7142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.45389"
                        y3="0.11695"
                        z3="-0.28167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.59173"
                        y3="1.89848"
                        z3="0.1044"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04038"
                        y3="3.26905"
                        z3="-0.23188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.79785"
                        y3="-2.37284"
                        z3="-0.41808"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.74823"
                        y3="-1.21093"
                        z3="1.81773"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02917"
                        y3="1.58709"
                        z3="0.04488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9492"
                        y3="-0.15452"
                        z3="-0.21676"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.66229"
                        y3="-1.31117"
                        z3="1.68686"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3556"
                        y3="3.64046"
                        z3="-1.70734"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.59603"
                        y3="4.34597"
                        z3="0.74008"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.21968"
                        y3="-0.67897"
                        z3="0.06895"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.7133"
                        y3="0.21732"
                        z3="0.92165"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.62615"
                        y3="-0.77206"
                        z3="-1.30222"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.54018"
                        y3="-0.21336"
                        z3="0.30267"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.00773"
                        y3="-1.97755"
                        z3="-0.46578"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.10273"
                        y3="-0.03307"
                        z3="0.98277"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.01504"
                        y3="-1.02464"
                        z3="-1.24726"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.75987"
                        y3="-0.65867"
                        z3="-0.1019"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.63368"
                        y3="-1.05296"
                        z3="0.00491"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.11222"
                        y3="-2.81131"
                        z3="-0.74079"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.43038"
                        y3="-2.35617"
                        z3="-0.50696"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.74131"
                        y3="0.45168"
                        z3="1.80113"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.08756"
                        y3="1.45198"
                        z3="0.35867"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.13999"
                        y3="0.27926"
                        z3="-1.32878"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23647"
                        y3="1.04795"
                        z3="0.2775"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.06224"
                        y3="3.24037"
                        z3="-0.11681"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.83145"
                        y3="-2.71054"
                        z3="-0.2352"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.10136"
                        y3="-3.1403"
                        z3="-0.03502"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.64559"
                        y3="-2.27533"
                        z3="-1.50557"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.75052"
                        y3="-1.63524"
                        z3="1.99584"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.99974"
                        y3="-1.91167"
                        z3="2.23056"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.6910"
                        y3="-0.25894"
                        z3="2.37625"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.64393"
                        y3="-1.72576"
                        z3="1.62991"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.38971"
                        y3="-2.12938"
                        z3="1.57572"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.82784"
                        y3="-0.8147"
                        z3="2.66373"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.44744"
                        y3="3.66171"
                        z3="-1.86843"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.91227"
                        y3="2.90729"
                        z3="-2.40526"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.94721"
                        y3="4.63977"
                        z3="-1.94699"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.33457"
                        y3="4.11534"
                        z3="1.78938"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.69564"
                        y3="4.39679"
                        z3="0.65985"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.18076"
                        y3="5.33969"
                        z3="0.4896"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.06141"
                        y3="-1.03408"
                        z3="-1.59308"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.21594"
                        y3="0.71714"
                        z3="1.76251"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.05869"
                        y3="-1.04917"
                        z3="-2.19901"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.69224"
                        y3="0.7971"
                        z3="0.68752"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.98977"
                        y3="-2.31144"
                        z3="-0.69229"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.67261"
                        y3="0.2666"
                        z3="1.8698"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.5167"
                        y3="-1.49883"
                        z3="-2.0986"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.8380"
                        y3="-0.84964"
                        z3="-0.05928"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.65097"
                        y3="-0.68596"
                        z3="0.18022"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.94116"
                        y3="-3.81215"
                        z3="-1.15299"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.28582"
                        y3="-3.00378"
                        z3="-0.72689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 24 H 31 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.27569999999974</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/C24H31N3O2/c1-18(2)22-21(25(5)27(23(22)28)20-14-10-7-11-15-20)17-26(29)24(3,4)16-19-12-8-6-9-13-19/h6-15,18,29H,16-17H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,16,26,29,24,25,27,28,20,21,22,23,9,8,11,15,19,7,10,14,6,4,3,5,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:60OO1NNNCC3CCC3CCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s3s7;s6;s7;s10;s6;s6;s2s5s10;s9;s4;s11;s11;s5;s15;s15;s19;s19;s20;s21;s24s25;s22;s23;s27s28;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-8672.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=000181962-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000125 0.000032 0.056549 0.020623</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">-4.006855e-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">2724.9125297054</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</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">C24H31N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.860408"
                                 y3="-0.471156"
                                 z3="-1.431517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.148141"
                                 y3="2.136353"
                                 z3="-0.245814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.056115"
                                 y3="-0.68304"
                                 z3="0.054439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.822657"
                                 y3="-0.449961"
                                 z3="0.545052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.157702"
                                 y3="0.034991"
                                 z3="0.354054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.543332"
                                 y3="-0.938721"
                                 z3="0.263188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.977043"
                                 y3="0.68337"
                                 z3="0.435422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.501776"
                                 y3="0.549509"
                                 z3="0.699472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.411443"
                                 y3="0.245787"
                                 z3="-0.30871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.702131"
                                 y3="1.81458"
                                 z3="0.105293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.20916"
                                 y3="3.208834"
                                 z3="-0.224229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.85847"
                                 y3="-2.268132"
                                 z3="-0.458527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.768843"
                                 y3="-1.122973"
                                 z3="1.784671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.125664"
                                 y3="1.444347"
                                 z3="0.048618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.91692"
                                 y3="0.036041"
                                 z3="-0.250476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.634193"
                                 y3="-1.404858"
                                 z3="1.667852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.544752"
                                 y3="3.575897"
                                 z3="-1.696271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.805392"
                                 y3="4.255864"
                                 z3="0.756305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.221333"
                                 y3="-0.869152"
                                 z3="0.062454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.669065"
                                 y3="0.43221"
                                 z3="0.887684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.614945"
                                 y3="-0.546297"
                                 z3="-1.342031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.559117"
                                 y3="-0.460027"
                                 z3="0.30348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.957768"
                                 y3="-2.154549"
                                 z3="-0.4811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.067876"
                                 y3="0.239175"
                                 z3="0.942609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.013286"
                                 y3="-0.741511"
                                 z3="-1.293283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.746438"
                                 y3="-0.352049"
                                 z3="-0.148134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.61801"
                                 y3="-1.34232"
                                 z3="0.004108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.027804"
                                 y3="-3.031603"
                                 z3="-0.757644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.362817"
                                 y3="-2.632846"
                                 z3="-0.516589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.694823"
                                 y3="0.455224"
                                 z3="1.785161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.994231"
                                 y3="1.477801"
                                 z3="0.347844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.08735"
                                 y3="0.401376"
                                 z3="-1.353732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.157709"
                                 y3="1.163561"
                                 z3="0.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.105887"
                                 y3="3.225106"
                                 z3="-0.113008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.905803"
                                 y3="-2.563881"
                                 z3="-0.281202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.195698"
                                 y3="-3.066089"
                                 z3="-0.077968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.69841"
                                 y3="-2.170359"
                                 z3="-1.54487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.788461"
                                 y3="-1.506521"
                                 z3="1.956778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.051459"
                                 y3="-1.85661"
                                 z3="2.195591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.674289"
                                 y3="-0.177611"
                                 z3="2.349324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.599773"
                                 y3="-1.776594"
                                 z3="1.604918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.327547"
                                 y3="-2.251779"
                                 z3="1.554018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.816635"
                                 y3="-0.921654"
                                 z3="2.64836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.63711"
                                 y3="3.552932"
                                 z3="-1.853591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.073979"
                                 y3="2.865984"
                                 z3="-2.400247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.178914"
                                 y3="4.592705"
                                 z3="-1.931021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.530848"
                                 y3="4.029837"
                                 z3="1.80326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.906439"
                                 y3="4.261624"
                                 z3="0.680057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.432479"
                                 y3="5.267436"
                                 z3="0.510668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.064794"
                                 y3="-1.036606"
                                 z3="-1.616007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.154475"
                                 y3="0.90587"
                                 z3="1.733311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.056219"
                                 y3="-0.84116"
                                 z3="-2.238644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.751462"
                                 y3="0.540897"
                                 z3="0.69515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.92769"
                                 y3="-2.444633"
                                 z3="-0.71308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.628047"
                                 y3="0.55674"
                                 z3="1.829604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.531072"
                                 y3="-1.189321"
                                 z3="-2.149234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.831693"
                                 y3="-0.498496"
                                 z3="-0.110299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.648979"
                                 y3="-1.018818"
                                 z3="0.185101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.816968"
                                 y3="-4.021972"
                                 z3="-1.176673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.191521"
                                 y3="-3.31395"
                                 z3="-0.737718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 31 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.27569999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H31N3O2/c1-18(2)22-21(25(5)27(23(22)28)20-14-10-7-11-15-20)17-26(29)24(3,4)16-19-12-8-6-9-13-19/h6-15,18,29H,16-17H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,16,26,29,24,25,27,28,20,21,22,23,9,8,11,15,19,7,10,14,6,4,3,5,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:60OO1NNNCC3CCC3CCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s3s7;s6;s7;s10;s6;s6;s2s5s10;s9;s4;s11;s11;s5;s15;s15;s19;s19;s20;s21;s24s25;s22;s23;s27s28;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3212648 0.0714196 0.0630327</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= 27966 NPrTT= 141417 LenC2= 22265 LenP2D= 66488.</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= 352 RedAO= T EigKep= 6.97D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 324 326 326 326 327 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">-1245.49506382845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.81718397984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.677879848615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.71913070633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.901946726491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.94201122752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222880521188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.08481418251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142802954996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12546265040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040648467889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12827228814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002809637731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12873221719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000459929058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12879559611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063378913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12880174710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006150993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12883885412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037107018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12887298573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034131608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12886485924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008126490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12887333382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008474585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12887380419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12887380712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12887380723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.12887380731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1246.12887381</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239737951102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.349056153163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.138276798548e+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=      395194 IEndB=      395194 NGot=   939524096 MDV=   939269799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939269799 LenY=   939145454</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= 939523140 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= 930000000 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= 2.61D-14 1.00D-09 XBig12= 6.16D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 1.92D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 5.79D-01 6.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.63D-04 1.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 3.18D-08 1.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 3.34D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 2.11D-15 2.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 851 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 298.03 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">402.017 12.690 280.561 10.186 17.785 211.497</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">637.937 -23.530 538.398 28.993 49.387 401.738</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">PT11539.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-18T23:17:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.78863 -18.72268 -14.07549 -14.06757 -14.05260 -9.98920 -9.95486 -9.95473 -9.95444 -9.94754 -9.93808 -9.91778 -9.91104 -9.91037 -9.90868 -9.90806 -9.90775 -9.90759 -9.90729 -9.90695 -9.90643 -9.90523 -9.90498 -9.90341 -9.90067 -9.89792 -9.88249 -9.87150 -9.86854 -0.97515 -0.96238 -0.91611 -0.81630 -0.80080 -0.77827 -0.76391 -0.75204 -0.72512 -0.70205 -0.69027 -0.67820 -0.67541 -0.66678 -0.63320 -0.62724 -0.62008 -0.61835 -0.60102 -0.57141 -0.55985 -0.54656 -0.53839 -0.53363 -0.50948 -0.50242 -0.49761 -0.48033 -0.46404 -0.45520 -0.44718 -0.44313 -0.42834 -0.42703 -0.42162 -0.41248 -0.40486 -0.40200 -0.39878 -0.38992 -0.38555 -0.38426 -0.37637 -0.37587 -0.37318 -0.37080 -0.36868 -0.36724 -0.36318 -0.35618 -0.34859 -0.34217 -0.34118 -0.33028 -0.32826 -0.32645 -0.32568 -0.31985 -0.31708 -0.30586 -0.30277 -0.30106 -0.29989 -0.29782 -0.29245 -0.28956 -0.28313 -0.28226 -0.25578 -0.24497 -0.22869 -0.22764 -0.22463 -0.20654 -0.19589 -0.19146 -0.17701</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.06000 -0.04009 -0.03981 -0.03880 -0.02791 -0.00028 0.03540 0.04872 0.05759 0.06754 0.07592 0.08142 0.08792 0.09116 0.09549 0.10016 0.10313 0.10520 0.10878 0.11350 0.11775 0.12117 0.12699 0.12928 0.13050 0.13309 0.13524 0.13634 0.13927 0.14118 0.14232 0.14524 0.14897 0.15075 0.15787 0.16368 0.16757 0.17067 0.17356 0.17785 0.18285 0.18483 0.18787 0.18978 0.19398 0.19843 0.20127 0.20439 0.20545 0.21060 0.21231 0.21907 0.22308 0.22514 0.22879 0.23255 0.23598 0.23877 0.24563 0.25693 0.26478 0.26909 0.26985 0.27061 0.27550 0.27956 0.28448 0.29046 0.29205 0.29311 0.29500 0.30343 0.31409 0.31873 0.32533 0.32873 0.33108 0.33283 0.33853 0.33964 0.34503 0.34815 0.34982 0.35309 0.35365 0.35739 0.36337 0.36840 0.37005 0.37872 0.38195 0.38412 0.38803 0.39001 0.39471 0.39650 0.40064 0.40298 0.40727 0.40736 0.41568 0.41885 0.42613 0.42715 0.42988 0.43291 0.43780 0.44675 0.46044 0.46392 0.46782 0.46996 0.47716 0.48453 0.49803 0.50231 0.50927 0.51276 0.52329 0.52916 0.53463 0.54250 0.55456 0.55945 0.56827 0.57851 0.58591 0.59515 0.59582 0.60676 0.61275 0.61732 0.61891 0.61962 0.63087 0.63996 0.64661 0.65778 0.66218 0.66649 0.68436 0.70017 0.70395 0.71915 0.72683 0.73805 0.75038 0.78987 0.79716 0.80593 0.82160 0.83052 0.85471 0.86689 0.87091 0.89241 0.89337 0.90417 0.91052 0.91794 0.93093 0.93456 0.93847 0.94167 0.95517 0.96137 0.96645 0.97904 0.98425 0.98966 0.99317 1.00295 1.02161 1.02581 1.03929 1.04230 1.04467 1.05339 1.06658 1.08041 1.08554 1.08933 1.10481 1.11444 1.12082 1.12874 1.13338 1.13784 1.15275 1.15646 1.15961 1.16277 1.18270 1.19647 1.20046 1.21783 1.22623 1.24710 1.25426 1.26623 1.27693 1.28701 1.30055 1.32123 1.32918 1.33896 1.35605 1.36105 1.43306 1.45098 1.47501 1.49894 1.51942 1.57789 1.60194 1.68000 1.77494 22.30106 22.33073 22.40398 22.51636 22.54030 22.55222 22.55394 22.55689 22.56632 22.58683 22.60522 22.62868 22.63160 22.64239 22.65115 22.65429 22.66181 22.67837 22.68074 22.69658 22.71169 22.77007 22.77938 22.80070 31.50720 31.51891 31.55550 41.47117 41.60028</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.439360 -0.268099 -0.121521 -0.152287 -0.284411 0.367355 0.334316 -0.466649 -0.639701 0.046548 -0.193990 -0.750739 -0.762587 0.091583 0.493601 -0.673573 -0.715210 -0.715943 0.435993 -0.396685 -0.397762 -0.362894 -0.387157 -0.241885 -0.241132 -0.242035 -0.215444 -0.214637 -0.252807 0.243102 0.235690 0.259089 0.205824 0.186838 0.230332 0.217468 0.235845 0.253182 0.224475 0.209680 0.270168 0.266731 0.232588 0.258250 0.218479 0.207523 0.206983 0.260691 0.210571 0.369118 0.225442 0.236081 0.286898 0.254342 0.224476 0.225301 0.228734 0.227820 0.226093 0.229299</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.070243 -0.268099 -0.121521 -0.152287 -0.284411 0.367355 0.334316 0.012143 -0.174788 0.046548 -0.007152 -0.067094 -0.075249 0.091583 0.493601 0.095915 -0.030958 -0.037698 0.435993 -0.171242 -0.161681 -0.075996 -0.132814 -0.017409 -0.015831 -0.013301 0.012376 0.011456 -0.023508</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.36411107e+00 -1.34344982e+00 9.42986365e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.02017335e+02 1.26899011e+01 2.80560740e+02 1.01862400e+01 1.77850083e+01 2.11497298e+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">-2.6438 -0.0004 -0.0003 0.0001 0.7736 8.0178 13.4326 22.5467 24.5336</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">13.1962 22.5174 24.5186 36.7218 47.7804 53.5995 65.0279 71.7018 79.7994 96.4770 100.1490 117.5010 132.5690 160.2727 165.1102 181.3291 209.4061 214.3773 221.0011 229.0067 245.7312 248.2067 251.2320 266.0090 267.9833 273.5108 281.2735 288.4283 305.6291 330.5803 338.9300 374.6183 378.9148 386.6347 407.0358 408.8904 419.3444 446.7225 451.3570 456.4335 462.2133 492.8425 502.1080 519.9738 568.6344 596.5582 609.3589 614.9520 618.5002 619.2363 658.4071 673.4754 695.9301 708.6379 731.3188 742.2977 754.0441 762.7258 784.6232 805.6081 831.8130 840.0397 856.2864 857.6854 875.0635 896.6209 908.2236 915.8009 921.9669 924.2733 939.9405 957.4764 968.0083 968.5087 973.2327 977.2048 985.2003 989.0734 990.3303 994.2467 1000.9925 1012.5316 1028.0792 1030.7020 1043.3197 1056.8321 1069.2457 1076.1557 1091.9580 1114.2949 1129.3271 1130.8758 1151.4529 1159.1921 1171.6947 1171.9111 1172.0928 1186.5578 1189.3799 1193.0126 1209.7323 1219.3586 1234.2426 1250.7491 1284.4886 1287.0902 1293.0953 1312.0901 1316.6156 1327.7906 1329.7765 1333.0998 1345.3060 1373.3561 1374.5345 1380.4859 1382.4170 1386.2439 1392.6909 1396.3457 1421.5595 1439.8664 1444.1734 1448.0203 1459.7026 1463.6790 1465.4737 1475.6820 1478.4080 1480.0237 1480.4863 1482.6389 1484.9425 1488.4683 1491.0393 1496.4153 1497.5958 1587.7717 1590.3176 1604.8477 1612.7777 1618.3609 1624.5502 2966.9563 2968.2950 2973.9605 2978.2881 2981.6677 2983.4191 2987.2699 2995.1191 3027.3249 3056.6953 3070.4868 3075.3815 3076.6082 3080.7290 3090.5111 3090.7720 3094.8995 3095.5374 3107.4128 3114.9099 3119.5975 3121.6226 3127.3974 3133.2190 3138.2211 3143.6414 3151.6027 3162.1986 3165.2946 3192.4468 3540.0120</array>
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</module>
