<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.44646"
                        y3="1.28972"
                        z3="-0.6203"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.32949"
                        y3="-0.4579"
                        z3="0.99851"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.15512"
                        y3="-0.61421"
                        z3="0.90139"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73613"
                        y3="0.60744"
                        z3="0.22778"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.95847"
                        y3="-0.04834"
                        z3="-0.27646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89764"
                        y3="1.49321"
                        z3="-0.42828"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.13253"
                        y3="0.92074"
                        z3="0.31389"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.53723"
                        y3="-1.92419"
                        z3="0.22474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4453"
                        y3="0.13557"
                        z3="-0.1047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.60446"
                        y3="2.14044"
                        z3="-0.24561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.35806"
                        y3="2.72844"
                        z3="-0.98749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.68571"
                        y3="3.03654"
                        z3="-0.88723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.33668"
                        y3="-0.66772"
                        z3="-0.83018"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93836"
                        y3="1.10803"
                        z3="0.77487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07835"
                        y3="0.04795"
                        z3="0.94148"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.21389"
                        y3="0.46955"
                        z3="0.21394"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.70805"
                        y3="0.66198"
                        z3="0.39682"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.55077"
                        y3="-3.10107"
                        z3="0.98945"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.84382"
                        y3="-1.98378"
                        z3="-1.14038"/>
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                        id="a20"
                        x3="-4.71229"
                        y3="-0.50233"
                        z3="-0.6677"/>
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                        id="a21"
                        x3="-4.3164"
                        y3="1.27332"
                        z3="0.93223"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.99347"
                        y3="2.46383"
                        z3="-0.15966"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.40811"
                        y3="0.38406"
                        z3="1.0086"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.87562"
                        y3="1.60853"
                        z3="0.45355"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.86404"
                        y3="-4.32375"
                        z3="0.3909"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.15793"
                        y3="-3.2091"
                        z3="-1.73673"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.35017"
                        y3="-0.61523"
                        z3="0.95262"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.35912"
                        y3="1.08784"
                        z3="-0.92492"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.16675"
                        y3="-4.38036"
                        z3="-0.97393"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.52055"
                        y3="-0.62349"
                        z3="1.97041"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.68693"
                        y3="-0.68172"
                        z3="-1.15766"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77989"
                        y3="-1.28518"
                        z3="1.4012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.63237"
                        y3="3.38119"
                        z3="-1.46875"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.07077"
                        y3="3.97117"
                        z3="-1.29674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.96173"
                        y3="-1.41974"
                        z3="-1.52277"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.23305"
                        y3="1.73243"
                        z3="1.32884"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.73039"
                        y3="-0.89689"
                        z3="1.35709"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.8792"
                        y3="1.48273"
                        z3="1.14209"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.32123"
                        y3="-3.06593"
                        z3="2.0531"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.85391"
                        y3="-1.07099"
                        z3="-1.73779"/>
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                        id="a41"
                        x3="-5.40164"
                        y3="-1.1285"
                        z3="-1.23105"/>
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                        id="a42"
                        x3="-4.68919"
                        y3="2.0333"
                        z3="1.6168"/>
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                        id="a43"
                        x3="5.33811"
                        y3="3.40303"
                        z3="-0.59078"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.12597"
                        y3="-0.28222"
                        z3="1.48552"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.93399"
                        y3="1.84894"
                        z3="0.52323"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.87468"
                        y3="-5.23383"
                        z3="0.98832"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.39975"
                        y3="-3.24816"
                        z3="-2.79781"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.27445"
                        y3="-1.45141"
                        z3="0.24902"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.41375"
                        y3="-0.46203"
                        z3="1.1648"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.86607"
                        y3="-0.92819"
                        z3="1.88497"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.87874"
                        y3="1.98586"
                        z3="-1.33111"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.42228"
                        y3="1.31206"
                        z3="-0.78759"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.28538"
                        y3="0.30611"
                        z3="-1.68878"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.41182"
                        y3="-5.33322"
                        z3="-1.43894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C27H25NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.29499999999973</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/C27H25NO/c1-18(2)19-12-14-22(15-13-19)27-28-26(21-9-4-3-5-10-21)25-23-11-7-6-8-20(23)16-17-24(25)29-27/h3-18,26-28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,25,26,24,23,22,18,19,15,20,21,13,14,12,11,17,16,10,8,9,7,6,4,3,5,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:54ONCC3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s4;s3;s5;s7;s6;s10s11;s9;s9;s7;;s16;s8;s8;s13s16;s14s16;s10;s15;s22s23;s18;s19;s17;s17;s25s26;s3;s5;s2;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;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-24849.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=000282381.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 6 3 5 32 4 8 30 6 7 9 31 11 10 15 18 19 13 14 12 22 12 33 34 20 35 21 36 23 37 17 20 21 27 28 38 25 39 26 40 41 42 24 43 24 44 45 29 46 29 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4734 1.3729 1.496 1.4795 1.0244 1.5112 1.5231 1.1298 1.3849 1.4337 1.508 1.1187 1.432 1.4225 1.4319 1.4036 1.4004 1.4022 1.4009 1.4348 1.4288 1.3666 1.0883 1.0907 1.395 1.0889 1.3968 1.0928 1.3732 1.0893 1.5176 1.4048 1.4027 1.5338 1.5337 1.1218 1.3969 1.0887 1.3985 1.091 1.0884 1.0887 1.3732 1.0894 1.4234 1.0894 1.0876 1.3991 1.0887 1.3978 1.089 1.0954 1.0953 1.0962 1.0964 1.0952 1.0955 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">5 3 3 5 2 2 2 4 4 8 3 3 6 1 1 1 2 2 9 1 1 4 4 4 10 3 3 18 5 5 13 7 7 12 6 6 12 10 10 11 9 9 20 9 9 21 7 7 23 17 17 20 16 16 16 27 27 28 8 8 25 8 8 26 13 13 16 14 14 16 10 10 24 15 15 24 22 22 23 18 18 29 19 19 29 17 17 17 48 48 49 17 17 17 51 51 52 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">6 5 32 32 4 8 30 8 30 30 6 7 7 2 9 31 9 31 31 4 11 11 10 15 15 18 19 19 13 14 14 12 22 22 12 33 33 11 34 34 20 35 35 21 36 36 23 37 37 20 21 21 27 28 38 28 38 38 25 39 39 26 40 40 16 41 41 16 42 42 24 43 43 24 44 44 23 45 45 29 46 46 29 47 47 48 49 50 49 50 50 51 52 53 52 53 53 26 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">116.2437 113.2589 112.177 112.0484 109.027 111.572 105.0952 113.6279 107.701 109.3993 119.697 121.6239 118.579 107.7444 104.9787 104.2413 110.7799 114.7653 113.46 124.3457 112.8315 122.8222 119.136 122.4454 118.4184 118.7854 121.6403 119.5587 119.8666 120.2132 119.9201 119.9306 119.535 120.5343 118.5671 118.4046 123.0276 120.9354 118.4911 120.5734 119.9126 120.3856 119.7016 120.008 119.1931 120.7985 120.7893 119.0088 120.1979 120.9916 119.7095 119.2988 110.5036 110.4454 108.8478 111.4563 107.737 107.7362 120.1736 120.2117 119.6143 120.1427 120.0152 119.8346 120.4783 119.739 119.7823 120.381 119.4246 120.1943 120.6915 118.6131 120.6954 120.6345 120.652 118.7134 119.9299 121.0692 119.0009 120.1266 119.9169 119.9564 120.1916 119.7895 120.0184 111.9599 111.1156 111.1665 107.3561 107.3289 107.6973 111.1426 111.154 111.9756 107.7028 107.2569 107.3903 119.8062 120.0652 120.1282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="151">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">6 6 6 5 5 5 5 5 32 32 32 3 3 3 32 32 32 2 2 8 8 30 30 2 2 4 4 30 30 3 3 7 7 3 3 6 6 1 1 2 2 31 31 1 1 4 4 4 4 15 15 4 4 10 10 3 3 19 19 3 3 18 18 5 5 14 14 5 5 13 13 7 7 22 22 7 7 12 12 6 6 33 33 9 9 35 35 9 9 36 36 7 7 37 37 20 20 20 21 21 21 17 17 21 21 17 17 20 20 16 16 16 28 28 28 38 38 38 16 16 16 27 27 27 38 38 38 8 8 39 39 8 8 40 40 10 10 43 43 15 15 44 44 18 18 46 46 19 19 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">5 5 5 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 12 12 12 12 22 22 22 22 12 12 12 12 20 20 20 20 21 21 21 21 23 23 23 23 17 17 17 17 17 17 20 20 20 20 21 21 21 21 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">2 9 31 4 11 4 8 30 4 8 30 1 9 31 1 9 31 6 7 6 7 6 7 18 19 18 19 18 19 1 11 1 11 10 15 10 15 13 14 13 14 13 14 12 33 12 33 12 22 12 22 23 37 23 37 25 39 25 39 26 40 26 40 20 35 20 35 21 36 21 36 11 34 11 34 24 43 24 43 10 34 10 34 16 41 16 41 16 42 16 42 24 44 24 44 27 28 38 27 28 38 13 41 13 41 14 42 14 42 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 29 46 29 46 29 47 29 47 23 45 23 45 22 45 22 45 26 54 26 54 25 54 25 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">42.4345 160.5478 -79.9087 -9.4606 170.246 48.7034 -77.6122 163.926 176.7603 50.4446 -68.0172 -63.8615 -178.1718 51.738 168.015 53.7047 -76.3854 -13.5268 162.7816 111.5988 -72.0929 -127.0567 49.2516 -81.8724 96.6821 154.3751 -27.0704 33.984 -147.4614 -5.925 174.3968 177.6544 -2.0238 -174.8324 5.3374 1.516 -178.3142 125.9436 -53.9173 -118.0183 62.1207 12.7575 -167.1034 -178.68 1.6224 1.0318 -178.6658 -0.1 179.7383 179.737 -0.4246 -179.7907 0.931 0.3779 -178.9003 178.3859 -1.8627 -0.1994 179.552 -178.3867 2.6089 0.1569 -178.8475 179.723 -0.423 -0.4156 179.4384 -179.9004 0.3034 0.2387 -179.5575 -0.9137 179.2204 179.2496 -0.6163 0.1695 -179.8339 -179.9931 0.0034 0.4748 -179.6621 -179.8424 0.0207 0.3282 -179.9008 -179.5268 0.2442 0.0273 -179.8772 179.8201 -0.0844 -0.069 -179.9244 179.2007 -0.6547 61.7898 -62.0034 179.9107 -118.3161 117.8907 -0.1952 179.8318 0.0609 -0.0628 -179.8337 179.9885 -0.1077 -0.1156 179.7882 -64.5547 175.4116 55.4794 58.6538 -61.38 178.6879 176.6469 56.6132 -63.319 -55.2492 -175.198 64.6874 -178.4908 61.5604 -58.5542 63.5157 -56.4332 -176.5477 0.0467 179.9136 -179.7061 0.1608 0.0382 -179.7304 179.0445 -0.7242 0.1454 -179.9443 -179.8511 0.0592 -0.198 179.8898 179.6601 -0.2521 0.1491 179.9269 -179.7177 0.0601 -0.1916 -179.9693 179.5765 -0.2012</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">319</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 20263 LenP2D= 61706.</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= 340 RedAO= T EigKep= 3.00D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 8 out of a maximum of 319</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="309">2.84166 2.65520 2.81461 2.74723 1.93530 2.88595 2.91666 2.09413 2.65879 2.72776 2.85390 2.10886 2.70714 2.74057 2.71490 2.68267 2.67910 2.67285 2.67501 2.71396 2.70557 2.62365 2.06750 2.07161 2.66615 2.07336 2.66640 2.06867 2.64216 2.06842 2.89372 2.68290 2.68197 2.93336 2.93357 2.09531 2.66807 2.07644 2.67129 2.07136 2.07184 2.07334 2.64034 2.07286 2.70029 2.07088 2.06996 2.67431 2.07112 2.67157 2.07116 2.08995 2.08992 2.08789 2.08763 2.08998 2.09002 2.07075 1.98931 2.00229 2.01229 1.99659 1.87827 1.95231 1.84865 2.01093 1.88670 1.87930 2.09641 2.11227 2.07266 1.88033 1.89312 1.82678 1.95226 1.97455 1.93011 2.16571 1.99456 2.12291 2.08946 2.13660 2.05708 2.07529 2.13485 2.07129 2.10688 2.09569 2.08044 2.07882 2.08933 2.11498 2.09411 2.05711 2.13196 2.10814 2.07706 2.09798 2.10244 2.08703 2.09372 2.09572 2.07684 2.11056 2.11512 2.08872 2.07920 2.11569 2.10665 2.06083 1.94869 1.94719 1.87540 1.93380 1.87775 1.87722 2.11059 2.08505 2.08754 2.10404 2.08536 2.09331 2.11027 2.08254 2.09037 2.11664 2.08762 2.07893 2.11213 2.06997 2.10107 2.10616 2.09032 2.08669 2.08656 2.10337 2.09325 2.09340 2.09458 2.09518 2.09993 2.08999 2.09322 1.93838 1.92913 1.94167 1.88053 1.88145 1.89055 1.94098 1.92916 1.93858 1.89091 1.88134 1.88077 2.08699 2.09778 2.09836 0.76479 2.88114 -1.34127 -0.18428 2.95896 0.87977 -1.34588 2.89455 -3.02801 1.02952 -1.01324 -1.17220 3.03197 0.83833 2.72864 0.64963 -1.54402 -0.23411 2.84135 1.95707 -1.25066 -2.22359 0.85186 -1.44651 1.63059 2.68426 -0.52183 0.57769 -2.62839 -0.08923 3.05060 3.11701 -0.02635 -3.05998 0.07084 0.01636 -3.13601 2.10815 -1.05367 -2.10360 1.01776 0.11425 -3.04757 -3.12492 0.01151 0.01828 -3.12848 0.00130 3.13192 -3.13000 0.00061 -3.13013 0.03056 0.00087 -3.12162 3.06525 -0.08055 -0.01423 3.12316 -3.06049 0.11427 0.01676 -3.09167 3.11427 -0.02706 -0.00727 3.13459 -3.11799 0.03553 0.00368 -3.12598 -0.00973 3.13370 -3.14018 0.00325 -0.00148 -3.14069 3.12890 -0.01031 0.00033 3.14006 -3.13586 0.00387 0.00520 -3.13876 -3.13666 0.00256 0.00206 -3.13615 3.13148 -0.00672 -0.00153 -3.13814 3.12107 -0.01554 1.07463 -1.09987 3.12971 -2.07134 2.03734 -0.01626 3.13785 -0.00136 0.00052 -3.13869 -3.14149 -0.00326 -0.00414 3.13409 -1.10038 3.09648 0.99541 1.08158 -1.00474 -3.10581 3.12913 1.04281 -1.05827 -0.98857 -3.08966 1.10676 3.11181 1.01072 -1.07605 1.06394 -1.03716 -3.12392 0.00173 3.13591 -3.13565 -0.00148 -0.00688 -3.13773 3.10140 -0.02945 0.00085 3.14153 3.14002 -0.00249 0.00066 -3.14002 3.13727 -0.00341 0.00841 3.13813 -3.12575 0.00396 -0.00587 -3.13559 3.12496 -0.00476</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000084 0.000011 0.009028 0.001799</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.593203e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 6 3 5 32 4 8 30 6 7 9 31 11 10 15 18 19 13 14 12 22 12 33 34 20 35 21 36 23 37 17 20 21 27 28 38 25 39 26 40 41 42 24 43 24 44 45 29 46 29 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.5037 1.4052 1.4893 1.4539 1.0241 1.5272 1.5435 1.1082 1.4069 1.4435 1.5102 1.116 1.4326 1.4502 1.4366 1.4196 1.4177 1.4144 1.4155 1.4362 1.4317 1.3884 1.094 1.0962 1.4109 1.0972 1.411 1.0947 1.3982 1.0946 1.5313 1.4197 1.4192 1.5522 1.5524 1.1088 1.4119 1.0988 1.4136 1.0961 1.0964 1.0971 1.3972 1.0969 1.4289 1.0959 1.0954 1.4152 1.096 1.4137 1.096 1.1059 1.1059 1.1049 1.1047 1.1059 1.106 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">5 3 3 5 2 2 2 4 4 8 3 3 6 1 1 1 2 2 9 1 1 4 4 4 10 3 3 18 5 5 13 7 7 12 6 6 12 10 10 11 9 9 20 9 9 21 7 7 23 17 17 20 16 16 16 27 27 28 8 8 25 8 8 26 13 13 16 14 14 16 10 10 24 15 15 24 22 22 23 18 18 29 19 19 29 17 17 17 48 48 49 17 17 17 51 51 52 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">6 5 32 32 4 8 30 8 30 30 6 7 7 2 9 31 9 31 31 4 11 11 10 15 15 18 19 19 13 14 14 12 22 22 12 33 33 11 34 34 20 35 35 21 36 36 23 37 37 20 21 21 27 28 38 28 38 38 25 39 39 26 40 40 16 41 41 16 42 42 24 43 43 24 44 44 23 45 45 29 46 46 29 47 47 48 49 50 49 50 50 51 52 53 52 53 53 26 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">113.9744 114.7192 115.2837 114.3896 107.6292 111.8526 105.9327 115.206 108.0883 107.6827 120.1236 121.0208 118.7512 107.7372 108.4626 104.6741 111.8588 113.1195 110.5939 124.0753 114.2811 121.6435 119.7153 122.4199 117.862 118.9048 122.3192 118.6759 120.7212 120.072 119.1973 119.1104 119.7074 121.1793 119.977 117.8707 122.1517 120.7874 119.0061 120.2064 120.4626 119.5771 119.9603 120.0783 118.9919 120.9262 121.1896 119.6725 119.1292 121.2155 120.7074 118.0766 111.6579 111.5551 107.457 110.7998 107.5833 107.5593 120.9278 119.4655 119.6062 120.553 119.486 119.9341 120.9101 119.3241 119.7656 121.2735 119.6098 119.1165 121.0184 118.6018 120.3796 120.672 119.7647 119.5628 119.5506 120.5108 119.9386 119.9439 120.0105 120.0443 120.3175 119.7475 119.9321 111.0661 110.5356 111.2546 107.7449 107.7928 108.313 111.2049 110.5381 111.068 108.3405 107.7924 107.7659 119.5745 120.1945 120.2276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="150">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">6 6 6 5 5 5 5 5 32 32 32 3 3 3 32 32 32 2 2 8 8 30 30 2 2 4 4 30 30 3 3 7 7 3 3 6 6 1 1 2 2 31 31 1 1 4 4 4 4 15 15 4 4 10 10 3 3 19 19 3 3 18 18 5 5 14 14 5 5 13 13 7 7 22 22 7 7 12 12 6 6 33 33 9 9 35 35 9 9 36 36 7 7 37 37 20 20 20 21 21 21 17 17 21 21 17 17 20 20 16 16 16 28 28 28 38 38 38 16 16 16 27 27 27 38 38 38 8 8 39 39 8 8 40 40 10 10 43 43 15 15 44 44 18 18 46 46 19 19 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">5 5 5 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 12 12 12 12 22 22 22 22 12 12 12 12 20 20 20 20 21 21 21 21 23 23 23 23 17 17 17 17 17 17 20 20 20 20 21 21 21 21 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">2 9 31 4 11 4 8 30 4 8 30 1 9 31 1 9 31 6 7 6 7 6 7 18 19 18 19 18 19 1 11 1 11 10 15 10 15 13 14 13 14 13 14 12 33 12 33 12 22 12 22 23 37 23 37 25 39 25 39 26 40 26 40 20 35 20 35 21 36 21 36 11 34 11 34 24 43 24 43 10 34 10 34 16 41 16 41 16 42 16 42 24 44 24 44 27 28 38 27 28 38 13 41 13 41 14 42 14 42 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 29 46 29 46 29 47 29 47 23 45 23 45 22 45 22 45 26 54 26 54 25 54 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">43.8578 165.1166 -76.7997 -10.6119 169.4715 50.3776 -77.1321 165.8145 -173.5511 58.9392 -58.1142 -67.1568 173.7283 48.0413 156.376 37.2611 -88.4259 -13.4026 162.8362 112.1352 -71.626 -127.407 48.8319 -82.8707 93.4414 153.803 -29.8849 33.1235 -150.5643 -5.085 174.8257 178.5914 -1.4979 -175.3515 4.0312 0.9379 -179.6793 120.6873 -60.4459 -120.6273 58.2394 6.4352 -174.698 -179.0515 0.6594 1.0296 -179.2595 0.0673 179.4449 -179.3433 0.0343 -179.3403 1.744 0.0533 -178.8624 175.6352 -4.6073 -0.8128 178.9448 -175.3619 6.5254 0.9583 -177.1543 178.4426 -1.5152 -0.4339 179.6083 -178.6682 2.0118 0.2158 -179.1042 -0.5566 179.5576 -179.9247 0.1894 -0.0861 -179.9482 179.2783 -0.5838 0.0303 179.9148 -179.6679 0.2166 0.3174 -179.8105 -179.725 0.1472 0.1232 -179.6967 179.4299 -0.39 -0.0913 -179.806 178.8301 -0.8846 61.5258 -63.0621 179.2753 -118.7237 116.6885 -0.9741 179.7779 -0.0936 0.021 -179.8506 -179.999 -0.1782 -0.2407 179.5801 -63.0421 177.4161 57.0366 61.9669 -57.575 -177.9545 179.2842 59.7424 -60.6371 -56.6261 -177.009 63.42 178.307 57.924 -61.647 60.9749 -59.408 -178.9791 0.1011 179.6752 -179.6561 -0.082 -0.3973 -179.7821 177.7069 -1.6779 0.0498 179.9966 179.9094 -0.1438 0.0392 -179.908 179.7544 -0.1927 0.4753 179.8036 -179.0987 0.2296 -0.329 -179.6571 179.0547</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.446455"
                                 y3="1.289716"
                                 z3="-0.620301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.329485"
                                 y3="-0.457901"
                                 z3="0.998507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.155122"
                                 y3="-0.614211"
                                 z3="0.901389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.736125"
                                 y3="0.607438"
                                 z3="0.227777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.95847"
                                 y3="-0.048344"
                                 z3="-0.276459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.897638"
                                 y3="1.493207"
                                 z3="-0.428281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.132527"
                                 y3="0.920737"
                                 z3="0.313888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.537227"
                                 y3="-1.924189"
                                 z3="0.22474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4453"
                                 y3="0.135574"
                                 z3="-0.104695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.604457"
                                 y3="2.140441"
                                 z3="-0.24561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.358059"
                                 y3="2.728439"
                                 z3="-0.987489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.685708"
                                 y3="3.036535"
                                 z3="-0.887225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.336677"
                                 y3="-0.667718"
                                 z3="-0.830181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.938364"
                                 y3="1.10803"
                                 z3="0.774866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.078351"
                                 y3="0.047949"
                                 z3="0.941479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.213886"
                                 y3="0.469547"
                                 z3="0.213937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.708053"
                                 y3="0.661983"
                                 z3="0.396817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.550769"
                                 y3="-3.101073"
                                 z3="0.989454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.843817"
                                 y3="-1.983782"
                                 z3="-1.140377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.712294"
                                 y3="-0.502329"
                                 z3="-0.667702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3164"
                                 y3="1.273318"
                                 z3="0.932225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.993473"
                                 y3="2.463826"
                                 z3="-0.159658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.408107"
                                 y3="0.384055"
                                 z3="1.008596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.875622"
                                 y3="1.608526"
                                 z3="0.45355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.864036"
                                 y3="-4.323748"
                                 z3="0.390904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.157931"
                                 y3="-3.209097"
                                 z3="-1.736733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.350165"
                                 y3="-0.615229"
                                 z3="0.952615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.359116"
                                 y3="1.087838"
                                 z3="-0.92492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.166752"
                                 y3="-4.380362"
                                 z3="-0.973927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.520553"
                                 y3="-0.623487"
                                 z3="1.970407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.686933"
                                 y3="-0.681716"
                                 z3="-1.157658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.779887"
                                 y3="-1.285182"
                                 z3="1.401202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.632368"
                                 y3="3.381188"
                                 z3="-1.46875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.070774"
                                 y3="3.971171"
                                 z3="-1.296742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.961731"
                                 y3="-1.419741"
                                 z3="-1.522774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.23305"
                                 y3="1.732428"
                                 z3="1.328842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.730387"
                                 y3="-0.896888"
                                 z3="1.35709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.879197"
                                 y3="1.482734"
                                 z3="1.142089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.321227"
                                 y3="-3.065932"
                                 z3="2.053105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.853913"
                                 y3="-1.070991"
                                 z3="-1.737788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.401638"
                                 y3="-1.128496"
                                 z3="-1.23105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.689194"
                                 y3="2.033301"
                                 z3="1.616798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.338108"
                                 y3="3.403028"
                                 z3="-0.590784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.125971"
                                 y3="-0.282218"
                                 z3="1.485517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.933994"
                                 y3="1.848943"
                                 z3="0.523233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.874679"
                                 y3="-5.233834"
                                 z3="0.988316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.399747"
                                 y3="-3.248161"
                                 z3="-2.797813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.274451"
                                 y3="-1.451409"
                                 z3="0.249021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.413746"
                                 y3="-0.462032"
                                 z3="1.164804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.866074"
                                 y3="-0.928187"
                                 z3="1.884969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.878737"
                                 y3="1.98586"
                                 z3="-1.331108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.42228"
                                 y3="1.31206"
                                 z3="-0.787593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.285376"
                                 y3="0.306106"
                                 z3="-1.688783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.411817"
                                 y3="-5.33322"
                                 z3="-1.438938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C27H25NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.29499999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25NO/c1-18(2)19-12-14-22(15-13-19)27-28-26(21-9-4-3-5-10-21)25-23-11-7-6-8-20(23)16-17-24(25)29-27/h3-18,26-28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,25,26,24,23,22,18,19,15,20,21,13,14,12,11,17,16,10,8,9,7,6,4,3,5,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:54ONCC3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s4;s3;s5;s7;s6;s10s11;s9;s9;s7;;s16;s8;s8;s13s16;s14s16;s10;s15;s22s23;s18;s19;s17;s17;s25s26;s3;s5;s2;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2966302 0.0867457 0.0722716</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 x3="5.199261"
                                 y3="2.417368"
                                 z3="-0.221014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.514652"
                                 y3="0.319726"
                                 z3="0.988844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.05338"
                                 y3="1.511181"
                                 z3="0.412612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.645465"
                                 y3="-4.298023"
                                 z3="0.48604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.903545"
                                 y3="-3.268784"
                                 z3="-1.716299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.36861"
                                 y3="-0.898977"
                                 z3="0.829297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.466136"
                                 y3="0.99478"
                                 z3="-0.883879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.861143"
                                 y3="-4.426929"
                                 z3="-0.906653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.566606"
                                 y3="-0.519668"
                                 z3="1.944788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.639132"
                                 y3="-0.486356"
                                 z3="-1.09895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.800556"
                                 y3="-0.928361"
                                 z3="1.548367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.851296"
                                 y3="3.557136"
                                 z3="-1.494768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.326906"
                                 y3="4.023767"
                                 z3="-1.371335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.82933"
                                 y3="-1.206374"
                                 z3="-1.652378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.325012"
                                 y3="1.743984"
                                 z3="1.480576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.760845"
                                 y3="-0.876826"
                                 z3="1.356638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.973804"
                                 y3="1.192862"
                                 z3="1.212871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.303016"
                                 y3="-2.924831"
                                 z3="2.138527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.796442"
                                 y3="-1.093517"
                                 z3="-1.769019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.306951"
                                 y3="-1.098731"
                                 z3="-1.372268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.82171"
                                 y3="1.861692"
                                 z3="1.766327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.59802"
                                 y3="3.336927"
                                 z3="-0.666654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.184911"
                                 y3="-0.393108"
                                 z3="1.482312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.129505"
                                 y3="1.707602"
                                 z3="0.469218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.625895"
                                 y3="-5.189613"
                                 z3="1.123119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.085667"
                                 y3="-3.360703"
                                 z3="-2.793151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.208121"
                                 y3="-1.666295"
                                 z3="0.049188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.458352"
                                 y3="-0.81009"
                                 z3="0.995526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.903691"
                                 y3="-1.264102"
                                 z3="1.762722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.065986"
                                 y3="1.981375"
                                 z3="-1.178691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.55538"
                                 y3="1.095547"
                                 z3="-0.721071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.314418"
                                 y3="0.301393"
                                 z3="-1.732029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.00534"
                                 y3="-5.417403"
                                 z3="-1.352653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C27H25NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.29499999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25NO/c1-18(2)19-12-14-22(15-13-19)27-28-26(21-9-4-3-5-10-21)25-23-11-7-6-8-20(23)16-17-24(25)29-27/h3-18,26-28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,25,26,24,23,22,18,19,15,20,21,13,14,12,11,17,16,10,8,9,7,6,4,3,5,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:54ONCC3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s4;s3;s5;s7;s6;s10s11;s9;s9;s7;;s16;s8;s8;s13s16;s14s16;s10;s15;s22s23;s18;s19;s17;s17;s25s26;s3;s5;s2;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2927244 0.0848669 0.0708517</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= 320 321 321 321 321 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 128955 LenC2= 20177 LenP2D= 61283.</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= 340 RedAO= T EigKep= 3.11D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 320 320 321 321 321 MxSgAt= 54 MxSgA2= 54.</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">-1171.81861833661</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1171.97835043013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159732093524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.22883047217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250480042042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.23607020144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007239729271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26298753249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026917331043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26423628161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001248749125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26429046590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054184287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26430898801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018522116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26440021421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091226191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26442340196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023187753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26441289335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010508608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26442481442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011921075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26442523053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26442523190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26442523199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26442523211</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">-1172.26442523209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1172.26442523</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.167296335853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.822627046693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.934179137771e+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=      369538 IEndB=      369538 NGot=   402653184 MDV=   402416227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416227 LenY=   402300186</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">-3.74647178e-01 -8.45010725e-01 3.03344332e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.014155966 0.003774098 -0.002823485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122273 0.004110150 -0.009566757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001290931 0.000768902 0.014683411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083125 -0.002323299 0.006233338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132834 0.002834595 0.009206769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003712718 0.013546086 -0.007558280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004000096 -0.009633667 0.003780776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336585 0.007707106 0.008186382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009358337 -0.011251948 -0.006933603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006616246 0.013066426 -0.006375483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008676728 -0.005515724 0.002122043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015609477 0.005379889 0.000504426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198369 -0.003388880 -0.002593322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008534129 0.005851365 0.006704928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016856645 -0.004778375 0.000609732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010676345 0.004231992 0.004273325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001164612 0.005455877 0.005231371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000630275 -0.001961622 0.003736743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000518155 0.004916095 -0.007363480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005550083 -0.002933568 -0.002424050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002895911 0.002856763 0.002571558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010466050 0.009446347 -0.006768873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016456635 0.001671909 0.002433374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012718616 -0.008232142 0.006689129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000938435 -0.008803445 0.006542867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001011036 0.000269571 -0.009871802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003324728 -0.002093468 0.004209478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003096939 0.004305211 -0.002721529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002360182 -0.009364971 -0.004693270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285670 -0.002048325 -0.011612641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003521471 -0.003364780 0.004001012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002963106 -0.001351688 0.001892812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002607313 0.001475809 -0.001665964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538538 0.003265199 -0.001559837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003079037 -0.003344198 -0.003214587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001262878 0.000269499 0.000102435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031315 -0.003210733 0.001485105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002933070 -0.005509992 -0.005024755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000906954 0.001215554 0.006239412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001024201 0.003002777 -0.000859258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153176 -0.003044630 -0.002829539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003101613 0.003301342 0.002857207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464184 0.004341315 -0.002000503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002164592 -0.003402362 0.002097574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005175519 0.001943700 -0.000167368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285118 -0.004328830 0.002663724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001111555 -0.000308032 -0.004583311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073505 -0.004399093 -0.005226138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007123281 0.001349665 0.000844086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703956 -0.001399682 0.005092283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002541971 0.004790044 -0.001863382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007215252 0.000957686 0.001298591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992993 -0.005592221 -0.003872012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441356 -0.004519300 -0.002120659</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016856645</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005569001</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27560245330</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27559303398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009419318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27559801765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004983672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27572720233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129184676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574726817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020065850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574312404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004144138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574767000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004545961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574782850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574782868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574782876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574782881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1172.27574783</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.166130725332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.768288557680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.907706753163e+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=      369538 IEndB=      369538 NGot=   402653184 MDV=   402416227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416227 LenY=   402300186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="340">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-18.780108 -13.996483 -9.984337 -9.958061 -9.947614 -9.916585 -9.914007 -9.912708 -9.912138 -9.911120 -9.910003 -9.909606 -9.909576 -9.909467 -9.909236 -9.908887 -9.907809 -9.905868 -9.903819 -9.903321 -9.902903 -9.902384 -9.901140 -9.900814 -9.900621 -9.898983 -9.897711 -9.884728 -9.883875 -0.963476 -0.840528 -0.792878 -0.781544 -0.776412 -0.744546 -0.728773 -0.712647 -0.686160 -0.678385 -0.677279 -0.674083 -0.661987 -0.649819 -0.613953 -0.613674 -0.602524 -0.564925 -0.553423 -0.550217 -0.542695 -0.538417 -0.535296 -0.509178 -0.503107 -0.481943 -0.470292 -0.462208 -0.451220 -0.447772 -0.438228 -0.426148 -0.415362 -0.408070 -0.403604 -0.400491 -0.396022 -0.387086 -0.385338 -0.380269 -0.376782 -0.374487 -0.369473 -0.366884 -0.366247 -0.360695 -0.358421 -0.346414 -0.338922 -0.338258 -0.326890 -0.323578 -0.317260 -0.312871 -0.311630 -0.305946 -0.303046 -0.301984 -0.296382 -0.290966 -0.284202 -0.281355 -0.275845 -0.259285 -0.243391 -0.230700 -0.227131 -0.225393 -0.216892 -0.201846 -0.188226 -0.178588 -0.063602 -0.045762 -0.043214 -0.041939 -0.036095 -0.030351 -0.001694 0.052307 0.060825 0.078816 0.083567 0.087827 0.091359 0.094778 0.102190 0.105438 0.110569 0.111709 0.113764 0.118751 0.125016 0.127031 0.131911 0.133569 0.134115 0.138296 0.139340 0.145212 0.148359 0.152650 0.155432 0.160655 0.162773 0.165283 0.169966 0.172396 0.178932 0.182648 0.187448 0.189372 0.193845 0.194978 0.195778 0.205722 0.214192 0.215558 0.217759 0.220165 0.227316 0.232118 0.238497 0.243095 0.247146 0.253098 0.260228 0.263141 0.265246 0.267563 0.273103 0.277325 0.279103 0.284237 0.291502 0.293027 0.298436 0.302335 0.307999 0.312795 0.315426 0.321553 0.328270 0.330562 0.335561 0.339799 0.341768 0.346564 0.351167 0.353301 0.355476 0.360013 0.360730 0.362959 0.367796 0.370092 0.371506 0.378447 0.383268 0.385194 0.388365 0.391761 0.393577 0.395547 0.398525 0.404076 0.407939 0.409382 0.413259 0.419166 0.422630 0.424047 0.427816 0.433772 0.437073 0.439343 0.443985 0.446614 0.448296 0.454496 0.459072 0.463330 0.467299 0.480862 0.484931 0.489723 0.495433 0.500040 0.504453 0.511944 0.516223 0.532359 0.547543 0.562364 0.566014 0.572673 0.586397 0.593453 0.598829 0.603361 0.607160 0.611643 0.620278 0.623427 0.631333 0.638603 0.642716 0.649079 0.662142 0.670049 0.679705 0.687329 0.691168 0.696190 0.718566 0.728801 0.742336 0.750993 0.765057 0.776879 0.783171 0.814564 0.821351 0.836001 0.839182 0.865425 0.889890 0.900564 0.906629 0.920376 0.924324 0.930997 0.936576 0.946835 0.951595 0.956155 0.958801 0.964761 0.983281 0.995150 0.995641 1.003799 1.007216 1.015583 1.030484 1.040749 1.057501 1.060526 1.070518 1.076701 1.085465 1.096196 1.104429 1.116416 1.121150 1.128546 1.140737 1.153707 1.172227 1.175263 1.185865 1.196570 1.206425 1.222355 1.233575 1.240317 1.246978 1.256187 1.275042 1.300043 1.320486 1.358473 1.378825 1.396773 1.418087 1.427779 1.478573 1.491799 1.496149 1.527234 1.577386 1.867210 22.281899 22.359458 22.378528 22.482015 22.522709 22.546841 22.552913 22.575272 22.580168 22.583417 22.593013 22.617695 22.623692 22.642179 22.648486 22.675406 22.680058 22.683434 22.692100 22.700166 22.723810 22.743574 22.755055 22.775931 22.783348 22.798017 22.820192 31.530546 41.597351</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">29.115311 22.046828 15.958586 15.954870 15.957299 15.954945 15.953282 15.955493 15.953490 15.955755 15.954731 15.955925 15.958785 15.953028 15.955996 15.953221 15.954276 15.954415 15.954022 15.954226 15.954078 15.954558 15.955440 15.953815 15.954134 15.955889 15.953878 15.957175 15.957186 2.407625 1.877297 1.490910 1.485045 1.517226 1.534852 1.470589 1.550336 1.611028 1.620023 1.606117 1.610366 1.664816 1.682617 1.386706 1.609710 1.657690 1.454304 1.438685 1.436259 1.540645 1.457777 1.576542 1.414263 1.358204 1.181017 1.378537 1.267494 1.342339 1.171977 1.304387 1.244063 1.332855 1.372072 1.273635 1.303890 1.456677 1.336532 1.233996 1.155995 1.210302 1.262928 1.362934 1.241448 1.055974 1.353104 1.370575 1.125858 1.013853 1.365251 1.182822 1.294775 1.099086 1.416862 1.349957 1.544058 1.299198 1.348540 1.208700 1.620972 1.371552 1.330981 1.786506 1.345490 1.250093 1.146636 1.190622 1.190445 1.282410 1.366134 1.762446 1.549116 1.433460 1.444123 1.433844 1.465498 1.427593 1.528025 1.479714 1.701347 1.736252 1.723215 1.343170 1.323233 1.238172 1.134518 1.441607 1.437433 1.136975 1.032795 1.363009 1.285241 1.276279 1.293823 1.319844 1.240008 1.163110 1.217639 1.594124 1.346035 1.040039 1.332511 1.255532 1.539087 1.530522 1.261016 1.282688 1.470346 1.351597 1.386650 1.071101 1.569391 1.211978 1.299118 1.471980 1.220811 1.309868 1.286737 1.267542 1.235018 1.441084 1.146134 1.223868 1.249773 1.294282 1.630082 1.293706 1.361584 1.364643 1.317934 1.312044 1.425084 1.434081 1.397789 1.475745 1.598403 1.515320 1.381724 1.573463 1.838975 1.652090 1.563669 1.581314 1.367262 1.487032 1.780220 1.906072 1.642252 1.696182 1.790514 1.858607 1.605375 1.769303 1.710462 1.582074 1.834688 1.668262 1.627843 1.520020 1.666442 2.170501 1.869900 1.906338 1.762807 1.850915 1.840105 2.037024 2.021833 2.127302 1.972853 2.162307 1.913589 2.114858 1.797601 2.114025 1.728898 2.270236 1.771968 1.990381 2.128032 2.067490 2.156289 2.010070 1.752116 2.006616 1.990331 1.977456 1.987622 1.951680 1.919384 2.053734 1.713032 2.089869 1.837470 1.940212 2.107699 2.435878 2.194830 2.331463 2.222794 2.249406 2.233683 2.106956 2.788326 2.913667 2.090141 2.811520 2.723390 2.802916 2.234562 2.466348 2.468224 2.161881 2.297601 2.480649 2.357189 2.294449 2.268676 2.321632 2.178117 2.233626 2.404882 2.455570 2.488828 2.482543 2.733030 2.579596 2.815162 2.902269 2.876237 2.800149 2.861098 2.848871 2.779158 3.137501 2.909760 2.945973 2.908774 2.932165 2.971975 2.922021 2.889720 2.960295 2.899779 3.031802 2.906886 3.072345 2.907047 2.916227 2.860168 2.680062 2.802870 2.780071 2.691445 2.660298 2.572904 2.675715 2.694020 2.775280 2.734218 2.612418 2.675914 2.845508 2.709873 2.554887 2.664164 3.090563 2.850042 2.826019 3.163392 2.863008 2.831213 2.812289 3.038841 2.943059 3.069453 2.994556 2.955025 3.043954 3.049062 3.724958 5.375055 57.409748 57.406783 57.407659 57.406702 57.414291 57.410202 57.406468 57.407514 57.401600 57.405614 57.402414 57.408514 57.397412 57.403537 57.401136 57.401062 57.386864 57.393503 57.394923 57.401239 57.399192 57.399535 57.395880 57.383809 57.388926 57.383484 57.383860 80.072622 105.840827</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.166130725332D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7952.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T23:15:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="340">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        y3="4.02376689"
                        z3="-1.37133464"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.82932993"
                        y3="-1.20637404"
                        z3="-1.65237808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.32501165"
                        y3="1.74398416"
                        z3="1.48057561"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.76084468"
                        y3="-0.87682637"
                        z3="1.35663814"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.97380435"
                        y3="1.19286249"
                        z3="1.21287138"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.30301649"
                        y3="-2.92483106"
                        z3="2.13852663"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.79644204"
                        y3="-1.09351717"
                        z3="-1.76901863"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.30695106"
                        y3="-1.09873114"
                        z3="-1.37226837"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.82171027"
                        y3="1.86169225"
                        z3="1.7663267"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.5980201"
                        y3="3.33692738"
                        z3="-0.66665387"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.1849107"
                        y3="-0.39310796"
                        z3="1.48231154"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.12950504"
                        y3="1.70760199"
                        z3="0.46921775"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.62589455"
                        y3="-5.18961273"
                        z3="1.12311904"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.08566739"
                        y3="-3.36070291"
                        z3="-2.79315122"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.20812131"
                        y3="-1.66629483"
                        z3="0.04918836"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.45835153"
                        y3="-0.81009017"
                        z3="0.99552609"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.90369148"
                        y3="-1.26410243"
                        z3="1.76272153"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.06598619"
                        y3="1.98137454"
                        z3="-1.17869126"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.55538024"
                        y3="1.09554731"
                        z3="-0.72107092"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.31441849"
                        y3="0.30139299"
                        z3="-1.73202871"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.00534047"
                        y3="-5.41740311"
                        z3="-1.35265287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.29499999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H25NO/c1-18(2)19-12-14-22(15-13-19)27-28-26(21-9-4-3-5-10-21)25-23-11-7-6-8-20(23)16-17-24(25)29-27/h3-18,26-28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,25,26,24,23,22,18,19,15,20,21,13,14,12,11,17,16,10,8,9,7,6,4,3,5,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:54ONCC3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s4;s3;s5;s7;s6;s10s11;s9;s9;s7;;s16;s8;s8;s13s16;s14s16;s10;s15;s22s23;s18;s19;s17;s17;s25s26;s3;s5;s2;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H25NO)]</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="-0.38807"
                        y3="1.52557"
                        z3="-0.60309"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.27545"
                        y3="-0.23504"
                        z3="1.00767"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.1889"
                        y3="-0.48581"
                        z3="0.90346"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.81674"
                        y3="0.72155"
                        z3="0.21038"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.91368"
                        y3="0.16545"
                        z3="-0.23572"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.00142"
                        y3="1.66273"
                        z3="-0.44442"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.23803"
                        y3="0.96382"
                        z3="0.28073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.49298"
                        y3="-1.85059"
                        z3="0.24984"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4146"
                        y3="0.25499"
                        z3="-0.09395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.79109"
                        y3="2.17149"
                        z3="-0.30135"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.54341"
                        y3="2.86201"
                        z3="-1.01029"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.90795"
                        y3="3.10792"
                        z3="-0.93835"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.26504"
                        y3="-0.53769"
                        z3="-0.89954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.98568"
                        y3="1.12109"
                        z3="0.86912"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.14376"
                        y3="0.05273"
                        z3="0.92378"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.25096"
                        y3="0.38863"
                        z3="0.22389"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.77012"
                        y3="0.46726"
                        z3="0.39957"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.46443"
                        y3="-3.01892"
                        z3="1.05574"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.72497"
                        y3="-1.98959"
                        z3="-1.14182"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.66539"
                        y3="-0.47378"
                        z3="-0.73994"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.38709"
                        y3="1.18402"
                        z3="1.02094"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.19926"
                        y3="2.41737"
                        z3="-0.22101"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.51465"
                        y3="0.31973"
                        z3="0.98884"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.05338"
                        y3="1.51118"
                        z3="0.41261"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.64547"
                        y3="-4.29802"
                        z3="0.48604"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.90355"
                        y3="-3.26878"
                        z3="-1.7163"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.36861"
                        y3="-0.89898"
                        z3="0.8293"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.46614"
                        y3="0.99478"
                        z3="-0.88388"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.86114"
                        y3="-4.42693"
                        z3="-0.90665"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.56661"
                        y3="-0.51967"
                        z3="1.94479"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.63913"
                        y3="-0.48636"
                        z3="-1.09895"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.80056"
                        y3="-0.92836"
                        z3="1.54837"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.8513"
                        y3="3.55714"
                        z3="-1.49477"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.32691"
                        y3="4.02377"
                        z3="-1.37134"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.82933"
                        y3="-1.20637"
                        z3="-1.65238"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.32501"
                        y3="1.74398"
                        z3="1.48058"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.76085"
                        y3="-0.87683"
                        z3="1.35664"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.9738"
                        y3="1.19286"
                        z3="1.21287"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.30302"
                        y3="-2.92483"
                        z3="2.13853"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.79644"
                        y3="-1.09352"
                        z3="-1.76902"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.30695"
                        y3="-1.09873"
                        z3="-1.37227"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.82171"
                        y3="1.86169"
                        z3="1.76633"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.59802"
                        y3="3.33693"
                        z3="-0.66665"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.18491"
                        y3="-0.39311"
                        z3="1.48231"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.1295"
                        y3="1.7076"
                        z3="0.46922"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.6259"
                        y3="-5.18961"
                        z3="1.12312"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.08567"
                        y3="-3.3607"
                        z3="-2.79315"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.20812"
                        y3="-1.6663"
                        z3="0.04919"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.45835"
                        y3="-0.81009"
                        z3="0.99553"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.90369"
                        y3="-1.2641"
                        z3="1.76272"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.06599"
                        y3="1.98138"
                        z3="-1.17869"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.55538"
                        y3="1.09555"
                        z3="-0.72107"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.31442"
                        y3="0.30139"
                        z3="-1.73203"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.00534"
                        y3="-5.4174"
                        z3="-1.35265"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C27H25NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.29499999999973</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/C27H25NO/c1-18(2)19-12-14-22(15-13-19)27-28-26(21-9-4-3-5-10-21)25-23-11-7-6-8-20(23)16-17-24(25)29-27/h3-18,26-28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,25,26,24,23,22,18,19,15,20,21,13,14,12,11,17,16,10,8,9,7,6,4,3,5,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:54ONCC3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s4;s3;s5;s7;s6;s10s11;s9;s9;s7;;s16;s8;s8;s13s16;s14s16;s10;s15;s22s23;s18;s19;s17;s17;s25s26;s3;s5;s2;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;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-25611.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=000282381-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000138 0.000028 0.072295 0.017222</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">-2.737621e-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">2522.1753326442</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">796</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H25NO</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="-0.20818"
                                 y3="-1.542765"
                                 z3="0.574623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.127162"
                                 y3="0.240491"
                                 z3="-1.012948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.332887"
                                 y3="0.514512"
                                 z3="-0.90689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.981796"
                                 y3="-0.691089"
                                 z3="-0.230356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.757063"
                                 y3="-0.18699"
                                 z3="0.22569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.183233"
                                 y3="-1.654391"
                                 z3="0.412809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.406886"
                                 y3="-0.908419"
                                 z3="-0.305276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.614726"
                                 y3="1.875522"
                                 z3="-0.235676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.256423"
                                 y3="-0.299949"
                                 z3="0.08422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.980902"
                                 y3="-2.11414"
                                 z3="0.260329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.746027"
                                 y3="-2.851699"
                                 z3="0.962322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.114426"
                                 y3="-3.07361"
                                 z3="0.885822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.119133"
                                 y3="0.467631"
                                 z3="0.900996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.813997"
                                 y3="-1.162837"
                                 z3="-0.889591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.296365"
                                 y3="0.026175"
                                 z3="-0.937181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.090509"
                                 y3="-0.477193"
                                 z3="-0.232573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.608348"
                                 y3="-0.579112"
                                 z3="-0.407777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.565527"
                                 y3="3.053695"
                                 z3="-1.026104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.84601"
                                 y3="2.000133"
                                 z3="1.157468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.518392"
                                 y3="0.382227"
                                 z3="0.741944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.214326"
                                 y3="-1.247379"
                                 z3="-1.040858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.392918"
                                 y3="-2.335168"
                                 z3="0.175384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.671484"
                                 y3="-0.2168"
                                 z3="-1.007091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.230893"
                                 y3="-1.40647"
                                 z3="-0.447106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.725683"
                                 y3="4.328074"
                                 z3="-0.439814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.003704"
                                 y3="3.274497"
                                 z3="1.748545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.230274"
                                 y3="0.782373"
                                 z3="-0.818917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.293836"
                                 y3="-1.135094"
                                 z3="0.8693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.940831"
                                 y3="4.442296"
                                 z3="0.954242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.708717"
                                 y3="0.56841"
                                 z3="-1.948048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.492492"
                                 y3="0.457953"
                                 z3="1.097147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.664515"
                                 y3="0.931903"
                                 z3="-1.543969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.066297"
                                 y3="-3.564692"
                                 z3="1.438294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.549265"
                                 y3="-3.987867"
                                 z3="1.306312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.693839"
                                 y3="1.133621"
                                 z3="1.66214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.143666"
                                 y3="-1.766418"
                                 z3="-1.509836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.897334"
                                 y3="0.954748"
                                 z3="-1.3574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.800756"
                                 y3="-1.297296"
                                 z3="-1.230355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.404426"
                                 y3="2.971125"
                                 z3="-2.109881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.933314"
                                 y3="1.097229"
                                 z3="1.772758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.16963"
                                 y3="0.987919"
                                 z3="1.383065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.638369"
                                 y3="-1.92243"
                                 z3="-1.794665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.807642"
                                 y3="-3.253648"
                                 z3="0.608501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.32905"
                                 y3="0.51365"
                                 z3="-1.491798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.310105"
                                 y3="-1.583964"
                                 z3="-0.507344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.690336"
                                 y3="5.227497"
                                 z3="-1.065093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.185545"
                                 y3="3.355322"
                                 z3="2.826334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.081794"
                                 y3="1.541976"
                                 z3="-0.028942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.318564"
                                 y3="0.677321"
                                 z3="-0.985234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.772691"
                                 y3="1.16751"
                                 z3="-1.747914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.876774"
                                 y3="-2.118591"
                                 z3="1.15072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.381423"
                                 y3="-1.25206"
                                 z3="0.706248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.152799"
                                 y3="-0.450447"
                                 z3="1.726347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.068862"
                                 y3="5.429117"
                                 z3="1.413088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C27H25NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.29499999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H25NO/c1-18(2)19-12-14-22(15-13-19)27-28-26(21-9-4-3-5-10-21)25-23-11-7-6-8-20(23)16-17-24(25)29-27/h3-18,26-28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,25,26,24,23,22,18,19,15,20,21,13,14,12,11,17,16,10,8,9,7,6,4,3,5,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:54ONCC3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s4;s3;s5;s7;s6;s10s11;s9;s9;s7;;s16;s8;s8;s13s16;s14s16;s10;s15;s22s23;s18;s19;s17;s17;s25s26;s3;s5;s2;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2927244 0.0848669 0.0708517</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= 25200 NPrTT= 128955 LenC2= 20177 LenP2D= 61283.</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= 340 RedAO= T EigKep= 3.11D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 320 320 321 321 321 MxSgAt= 54 MxSgA2= 54.</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">-1171.86125840144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.00821998054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146961579097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.23946669983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231246719296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.24278359378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003316893950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27407383952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031290245737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27550769539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001433855868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27557107230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063376916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27559389539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022823087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27571995587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126060476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574407155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024115678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27573305957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011011976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574538023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012320661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574589034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000510105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574589270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574589286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.27574589285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1172.27574589</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.166130705373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.768288496154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.907706712244e+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=      370102 IEndB=      370102 NGot=   402653184 MDV=   402415663</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415663 LenY=   402299622</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652300 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 8.16D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.45D+02 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 9.10D-01 6.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 4.06D-04 1.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 8.87D-08 2.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.33D-11 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.35D-15 3.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 769 with 165 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 310.08 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">418.254 -2.264 296.949 -10.375 -9.835 215.050</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">694.531 23.725 565.753 -34.391 -33.099 452.583</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">PT13766.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T00:12:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-18.78011 -13.99648 -9.98434 -9.95806 -9.94761 -9.91658 -9.91401 -9.91271 -9.91214 -9.91112 -9.91000 -9.90961 -9.90957 -9.90947 -9.90923 -9.90889 -9.90781 -9.90587 -9.90382 -9.90332 -9.90290 -9.90238 -9.90114 -9.90082 -9.90062 -9.89899 -9.89771 -9.88473 -9.88387 -0.96348 -0.84053 -0.79288 -0.78154 -0.77641 -0.74455 -0.72877 -0.71265 -0.68616 -0.67838 -0.67728 -0.67408 -0.66199 -0.64982 -0.61395 -0.61367 -0.60252 -0.56493 -0.55342 -0.55022 -0.54270 -0.53842 -0.53530 -0.50918 -0.50311 -0.48194 -0.47029 -0.46221 -0.45122 -0.44777 -0.43823 -0.42615 -0.41536 -0.40807 -0.40360 -0.40049 -0.39602 -0.38709 -0.38534 -0.38027 -0.37678 -0.37449 -0.36947 -0.36688 -0.36625 -0.36070 -0.35842 -0.34641 -0.33892 -0.33826 -0.32689 -0.32358 -0.31726 -0.31287 -0.31163 -0.30595 -0.30305 -0.30198 -0.29638 -0.29097 -0.28420 -0.28135 -0.27585 -0.25929 -0.24339 -0.23070 -0.22713 -0.22539 -0.21689 -0.20185 -0.18823 -0.17859</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.06360 -0.04576 -0.04321 -0.04194 -0.03609 -0.03035 -0.00170 0.05231 0.06082 0.07882 0.08357 0.08782 0.09136 0.09478 0.10219 0.10544 0.11057 0.11171 0.11376 0.11875 0.12501 0.12703 0.13191 0.13357 0.13411 0.13829 0.13934 0.14521 0.14836 0.15265 0.15543 0.16066 0.16277 0.16528 0.16997 0.17240 0.17893 0.18265 0.18745 0.18937 0.19384 0.19498 0.19578 0.20572 0.21419 0.21555 0.21776 0.22016 0.22731 0.23211 0.23849 0.24309 0.24714 0.25310 0.26022 0.26314 0.26525 0.26756 0.27310 0.27733 0.27910 0.28424 0.29149 0.29303 0.29843 0.30233 0.30800 0.31280 0.31543 0.32156 0.32827 0.33056 0.33556 0.33980 0.34177 0.34656 0.35117 0.35330 0.35548 0.36001 0.36073 0.36296 0.36780 0.37009 0.37150 0.37844 0.38326 0.38519 0.38836 0.39176 0.39357 0.39555 0.39853 0.40406 0.40794 0.40938 0.41326 0.41917 0.42263 0.42405 0.42782 0.43376 0.43707 0.43935 0.44398 0.44661 0.44830 0.45449 0.45907 0.46333 0.46729 0.48086 0.48493 0.48972 0.49543 0.50004 0.50446 0.51195 0.51622 0.53235 0.54755 0.56236 0.56601 0.57267 0.58640 0.59345 0.59883 0.60336 0.60716 0.61164 0.62028 0.62343 0.63134 0.63861 0.64272 0.64908 0.66214 0.67005 0.67971 0.68733 0.69118 0.69620 0.71857 0.72880 0.74234 0.75099 0.76506 0.77688 0.78317 0.81457 0.82135 0.83600 0.83918 0.86542 0.88989 0.90056 0.90663 0.92037 0.92432 0.93099 0.93657 0.94683 0.95159 0.95615 0.95880 0.96476 0.98328 0.99515 0.99564 1.00380 1.00722 1.01558 1.03048 1.04076 1.05750 1.06053 1.07052 1.07670 1.08547 1.09619 1.10443 1.11642 1.12115 1.12855 1.14073 1.15370 1.17222 1.17526 1.18586 1.19657 1.20643 1.22235 1.23357 1.24031 1.24698 1.25618 1.27503 1.30004 1.32048 1.35847 1.37882 1.39678 1.41809 1.42778 1.47857 1.49180 1.49615 1.52724 1.57739 1.86721 22.28190 22.35946 22.37853 22.48201 22.52271 22.54684 22.55291 22.57527 22.58017 22.58342 22.59301 22.61769 22.62369 22.64218 22.64849 22.67541 22.68006 22.68343 22.69210 22.70016 22.72381 22.74357 22.75505 22.77593 22.78335 22.79802 22.82019 31.53055 41.59735</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O N C C C C C C C C C C C C C C C C C C C C C C C C C C C 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="54">-0.246479 -0.374099 -0.383829 0.154981 -0.240636 0.181049 0.192065 0.476953 0.473426 0.417236 -0.408551 -0.465589 -0.489805 -0.357123 -0.388264 0.550280 -0.235936 -0.415906 -0.371471 -0.402870 -0.463486 -0.449724 -0.269838 -0.252654 -0.234165 -0.247401 -0.693562 -0.691108 -0.241725 0.261557 0.241262 0.295119 0.253429 0.239567 0.234534 0.266792 0.246459 0.209288 0.231754 0.259385 0.230188 0.232960 0.239371 0.224285 0.226401 0.226078 0.227475 0.210514 0.213203 0.226844 0.229510 0.212257 0.210629 0.229372</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 N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.246479 -0.078980 -0.122273 0.154981 0.000626 0.181049 0.192065 0.476953 0.473426 0.417236 -0.155122 -0.226022 -0.255271 -0.090332 -0.141806 0.550280 -0.026649 -0.184152 -0.112086 -0.172682 -0.230525 -0.210353 -0.045552 -0.026253 -0.008087 -0.019926 -0.043001 -0.038712 -0.012352</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">-5.27643125e-01 8.85790013e-01 -1.40270453e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.18253980e+02 -2.26437710e+00 2.96949402e+02 -1.03754729e+01 -9.83500363e+00 2.15049994e+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">-5.5062 -0.0007 -0.0006 0.0009 2.6357 8.4434 22.5343 23.7980 32.9487</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">22.4644 23.6725 32.9451 39.4310 45.7452 48.0552 55.3117 102.5135 109.2684 125.3975 154.8791 159.7766 184.8951 191.5879 207.4359 223.8341 236.4814 251.6535 264.3819 302.2836 316.4315 324.9516 345.9529 379.0846 403.1280 405.9301 413.5652 423.7481 439.0854 468.1692 481.0619 482.2640 503.7085 522.3497 533.9829 557.1108 573.3428 587.6374 598.3712 616.1287 631.3750 648.3483 661.3576 682.5806 705.6978 715.3497 733.2386 753.8840 756.5797 761.7533 782.8774 791.1367 816.3939 830.5677 841.6159 851.1003 854.2582 861.1299 873.5002 879.8619 888.4346 891.8367 916.2286 925.0732 951.8857 955.9885 959.0393 966.8016 972.9348 975.9623 977.3293 987.3274 989.4074 996.1514 1012.0575 1015.9231 1025.6780 1034.1373 1050.4949 1065.4956 1083.3382 1111.2910 1113.4886 1116.2571 1149.2969 1154.8371 1167.9038 1172.3877 1176.2633 1185.6697 1188.7259 1195.7356 1217.0094 1219.8473 1222.7842 1234.9528 1244.2799 1275.3021 1280.2842 1294.1225 1309.1927 1310.0263 1321.3997 1330.3337 1357.9577 1365.1193 1376.0072 1382.2563 1390.3151 1396.1466 1404.8753 1411.6706 1422.9813 1430.4095 1438.0807 1445.1378 1457.4005 1465.6978 1467.6974 1477.3958 1477.7168 1484.7032 1510.2207 1519.9090 1583.8966 1586.7291 1591.3803 1603.5636 1608.4960 1624.5407 1630.7236 2894.7355 2974.1369 2976.6721 2980.1046 2983.5368 3067.1788 3074.0949 3077.1422 3081.5165 3101.0328 3115.9960 3118.6743 3120.4097 3122.2097 3129.3220 3130.9051 3133.4303 3140.9482 3144.2934 3148.0136 3161.7439 3162.1738 3162.4513 3167.7006 3516.2328</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">3.9513 4.3804 4.1856 4.0974 3.6570 3.6878 4.6264 4.4519 4.4951 4.6905 4.7648 4.3858 3.8488 3.2301 1.1258 3.9212 1.6195 2.0179 4.3240 3.0422 3.5004 3.7695 4.2433 2.4677 2.8474 2.9104 3.3896 3.5120 2.7577 3.4703 4.7021 4.2639 3.4973 6.3293 3.5656 3.0245 3.2186 5.0383 3.3987 6.2720 6.5924 4.4119 5.1858 5.4390 1.7378 4.7031 4.6736 2.4819 1.5159 2.6757 3.0896 4.7415 2.5713 1.7211 1.7715 1.2890 1.2676 3.1708 2.6572 2.2972 2.8631 4.9352 1.1837 1.5004 1.3438 1.4916 1.4786 4.3532 1.3768 1.3923 1.4064 1.3610 5.1795 1.3452 3.3134 3.0844 2.2402 2.2023 1.6141 2.3275 1.6780 1.7990 2.4960 2.5831 1.2923 1.7530 1.8808 1.0638 1.2997 1.1385 1.1224 1.9725 2.1630 1.7875 2.0440 2.1280 1.4376 1.5584 1.4573 1.6558 1.3252 1.2881 1.7443 1.2695 1.7119 2.3235 1.1934 6.8132 2.5186 1.5180 3.4891 2.0161 2.8271 3.4191 2.1602 2.1649 2.4732 1.0483 1.0476 1.0502 2.2159 1.0951 2.5754 3.9150 8.2774 6.4898 6.1689 6.1155 6.0735 6.4265 6.7453 1.0825 1.0348 1.0355 1.0841 1.0841 1.1000 1.0992 1.1005 1.0997 1.0885 1.0872 1.0863 1.0893 1.0857 1.0886 1.0884 1.0904 1.0958 1.0956 1.0939 1.0952 1.1012 1.1002 1.0961 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0012 0.0014 0.0027 0.0038 0.0045 0.0050 0.0083 0.0276 0.0316 0.0435 0.0673 0.0660 0.0775 0.0699 0.0285 0.1158 0.0534 0.0753 0.1781 0.1638 0.2065 0.2345 0.2992 0.2089 0.2726 0.2826 0.3416 0.3715 0.3133 0.4481 0.6411 0.5843 0.5228 1.0175 0.5990 0.5531 0.6234 1.0251 0.7170 1.4028 1.5484 1.0927 1.3364 1.4931 0.5099 1.4180 1.4804 0.8311 0.5112 0.9148 1.1157 1.7485 1.0097 0.6995 0.7393 0.5501 0.5450 1.3854 1.1945 1.0478 1.3315 2.3127 0.5855 0.7565 0.7174 0.8031 0.8013 2.3974 0.7679 0.7813 0.7915 0.7817 2.9874 0.7865 1.9996 1.8756 1.3885 1.3877 1.0495 1.5568 1.1603 1.3090 1.8233 1.8964 1.0057 1.3775 1.5115 0.8615 1.0595 0.9430 0.9345 1.6617 1.8876 1.5672 1.8007 1.9121 1.3114 1.4933 1.4074 1.6339 1.3383 1.3024 1.7945 1.3238 1.8599 2.5511 1.3314 7.6697 2.8683 1.7434 4.0574 2.3671 3.3728 4.1218 2.6322 2.6638 3.0950 1.3268 1.3296 1.3506 2.8509 1.4223 3.4608 5.3286 12.2348 9.6269 9.2046 9.2651 9.2582 9.9927 10.5685 5.3446 5.3927 5.4058 5.6727 5.6856 6.0973 6.1201 6.1398 6.1527 6.1670 6.2192 6.2251 6.2491 6.2355 6.2806 6.2860 6.3080 6.3694 6.3817 6.3873 6.4504 6.4877 6.4827 6.4799 7.8424</array>
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                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.29499999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H25NO/c1-18(2)19-12-14-22(15-13-19)27-28-26(21-9-4-3-5-10-21)25-23-11-7-6-8-20(23)16-17-24(25)29-27/h3-18,26-28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,25,26,24,23,22,18,19,15,20,21,13,14,12,11,17,16,10,8,9,7,6,4,3,5,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:54ONCC3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s4;s3;s5;s7;s6;s10s11;s9;s9;s7;;s16;s8;s8;s13s16;s14s16;s10;s15;s22s23;s18;s19;s17;s17;s25s26;s3;s5;s2;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
