<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199367</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-0.47675"
                        y3="0.01011"
                        z3="-0.2828"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.51215"
                        y3="0.44377"
                        z3="1.69677"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.03778"
                        y3="-3.11345"
                        z3="2.32256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.91503"
                        y3="-0.01154"
                        z3="0.25225"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.98519"
                        y3="-0.99242"
                        z3="1.45711"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.42866"
                        y3="-2.38376"
                        z3="1.07068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22608"
                        y3="1.43954"
                        z3="0.58759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.70162"
                        y3="-0.5412"
                        z3="-0.94161"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.4052"
                        y3="-1.11083"
                        z3="2.00853"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.06361"
                        y3="1.92939"
                        z3="1.89241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06397"
                        y3="-1.2681"
                        z3="-1.95653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.62099"
                        y3="2.32638"
                        z3="-0.42706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0873"
                        y3="-0.32528"
                        z3="-1.01432"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.27509"
                        y3="-2.62179"
                        z3="2.8380"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.02624"
                        y3="-4.58442"
                        z3="2.06991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.56427"
                        y3="0.31438"
                        z3="0.49334"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.33553"
                        y3="3.26788"
                        z3="2.1869"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.8027"
                        y3="-1.77485"
                        z3="-3.02995"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.89066"
                        y3="3.66535"
                        z3="-0.13261"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.82256"
                        y3="-0.83756"
                        z3="-2.08545"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.75613"
                        y3="4.1376"
                        z3="1.17655"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.18255"
                        y3="-1.56348"
                        z3="-3.09569"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.7739"
                        y3="0.41096"
                        z3="-0.36579"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.03046"
                        y3="0.42824"
                        z3="0.26074"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.67636"
                        y3="0.49846"
                        z3="-1.76191"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.18767"
                        y3="0.5246"
                        z3="-0.51462"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.8387"
                        y3="0.59579"
                        z3="-2.53109"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.09157"
                        y3="0.6076"
                        z3="-1.90854"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.32935"
                        y3="-0.56896"
                        z3="2.27271"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4134"
                        y3="-2.27291"
                        z3="0.35358"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.21513"
                        y3="-2.96257"
                        z3="0.54039"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.82555"
                        y3="-0.13893"
                        z3="2.28489"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.0897"
                        y3="-1.59077"
                        z3="1.3006"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.39419"
                        y3="-1.74069"
                        z3="2.9119"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.69518"
                        y3="1.26617"
                        z3="2.68173"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.01418"
                        y3="-1.43313"
                        z3="-1.91001"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.71338"
                        y3="1.97523"
                        z3="-1.45604"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.5919"
                        y3="0.24748"
                        z3="-0.23511"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.42938"
                        y3="-3.02883"
                        z3="3.84909"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.24449"
                        y3="-1.51844"
                        z3="2.93073"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.14458"
                        y3="-2.88343"
                        z3="2.2193"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.29338"
                        y3="-5.09578"
                        z3="3.00859"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.74232"
                        y3="-4.89296"
                        z3="1.29492"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.97569"
                        y3="-4.94142"
                        z3="1.78288"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.20997"
                        y3="3.63327"
                        z3="3.20475"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.29973"
                        y3="-2.33671"
                        z3="-3.81496"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.20172"
                        y3="4.34189"
                        z3="-0.92636"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.89718"
                        y3="-0.66945"
                        z3="-2.13372"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.96959"
                        y3="5.1798"
                        z3="1.40625"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.75755"
                        y3="-1.96107"
                        z3="-3.92952"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.09117"
                        y3="0.37125"
                        z3="1.35073"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.69118"
                        y3="0.49243"
                        z3="-2.23612"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.1645"
                        y3="0.53814"
                        z3="-0.03334"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.76788"
                        y3="0.66483"
                        z3="-3.61551"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.99676"
                        y3="0.68399"
                        z3="-2.51111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <formula concise="C 25 H 27 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.27299999999974</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/C25H27NO2/c1-20(19-26(2)3)25(22-15-9-5-10-16-22,23-17-11-6-12-18-23)28-24(27)21-13-7-4-8-14-21/h4-18,20H,19H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,28,21,22,26,27,17,19,18,20,24,25,10,12,11,13,6,5,23,7,8,16,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,27.1/rA:55OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s17s19;s18s20;s16;s23;s23;s24;s25;s26s27;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/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-30270.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=000199367.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">000199367</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 16 16 6 14 15 5 7 8 6 9 29 30 31 10 12 11 13 32 33 34 17 35 18 36 19 37 20 38 39 40 41 42 43 44 23 21 45 22 46 21 47 22 48 49 50 24 25 26 51 27 52 28 53 28 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4912 1.3703 1.2115 1.5008 1.4937 1.4939 1.5552 1.5215 1.5246 1.5475 1.5279 1.129 1.1116 1.1112 1.4032 1.4043 1.4018 1.4043 1.0944 1.0955 1.1013 1.3972 1.0948 1.3981 1.0917 1.3972 1.0912 1.3966 1.0908 1.1008 1.1077 1.0988 1.1018 1.0994 1.1017 1.4868 1.3979 1.0887 1.3975 1.0885 1.3982 1.0883 1.399 1.0888 1.0884 1.0881 1.4042 1.4022 1.3963 1.0932 1.3972 1.0934 1.3997 1.089 1.3991 1.0889 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">4 6 6 14 1 1 1 5 5 7 4 4 4 6 6 9 3 3 3 5 5 30 4 4 10 4 4 11 5 5 5 32 32 33 7 7 17 8 8 18 7 7 19 8 8 20 3 3 3 39 39 40 3 3 3 42 42 43 1 1 2 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 16 16 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">16 14 15 15 5 7 8 7 8 8 6 9 29 9 29 29 5 30 31 30 31 31 10 12 12 11 13 13 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 23 23 21 45 45 22 46 46 21 47 47 22 48 48 19 49 49 20 50 50 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">122.7321 110.8991 110.4155 110.1702 109.2217 104.8353 101.8648 114.9321 111.3618 113.4806 110.9382 111.7401 107.2712 110.7731 107.9812 107.9527 108.8137 112.9115 109.2169 110.1122 109.4479 106.275 120.9469 120.0372 118.9462 120.8231 119.7498 119.4125 112.2897 112.4234 109.333 108.1958 107.7346 106.6048 120.5237 119.8613 119.5943 120.2298 119.7862 119.983 120.4784 120.1286 119.3918 120.1869 120.0141 119.7985 108.5686 109.4197 115.0159 107.1751 108.5561 107.8305 108.8624 115.0553 108.9158 108.2033 106.9819 108.5286 123.5192 109.44 127.0168 120.1472 119.7435 120.107 120.1985 119.7767 120.0247 120.1596 119.8129 120.0269 120.2208 119.8027 119.9765 119.7056 120.1484 120.1438 119.7502 120.1692 120.0806 118.1 121.5177 120.3783 119.6515 119.5998 120.748 119.6428 119.6134 120.7436 120.0135 119.9231 120.0631 120.0398 119.9043 120.0557 120.273 119.8436 119.8833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">16 16 16 4 4 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 9 9 9 29 29 29 4 4 4 6 6 6 29 29 29 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 1 1 2 2 10 10 45 45 11 11 46 46 12 12 47 47 13 13 48 48 16 16 25 25 16 16 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">4 4 4 16 16 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">5 7 8 2 23 5 30 31 5 30 31 39 40 41 39 40 41 42 43 44 42 43 44 6 9 29 6 9 29 6 9 29 10 12 10 12 10 12 11 13 11 13 11 13 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 24 25 24 25 19 49 19 49 20 50 20 50 17 49 17 49 18 50 18 50 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">56.2777 -67.3763 174.1456 -8.5078 173.1641 78.1854 -44.3879 -162.3916 -159.406 78.0207 -39.983 -168.8404 -52.1783 69.3417 68.6085 -174.7294 -53.2094 178.7928 -59.5981 62.4757 -58.372 63.2371 -174.6891 53.0742 177.2267 -64.6427 170.5326 -65.3149 52.8158 -58.6522 65.5003 -176.3691 96.1518 -80.7778 -23.7627 159.3078 -153.5469 29.5235 -21.4625 159.9392 94.8586 -83.7397 -133.5805 47.8212 -159.0942 -34.848 81.6269 76.2044 -159.5494 -43.0745 -41.8107 82.4355 -161.0896 55.433 -66.8593 174.9511 179.6781 57.3858 -60.8038 -62.2895 175.4182 57.2286 -179.1759 -0.8369 -2.2134 176.1256 179.0957 -0.4937 2.1049 -177.4845 -178.5009 1.8579 0.1021 -179.5391 178.2642 -1.9907 -0.354 179.3911 0.8587 -179.6906 -177.4848 1.966 0.2042 -179.8874 179.8447 -0.247 -0.6419 179.6355 178.9505 -0.7721 0.3011 -179.7814 -179.4446 0.4729 166.5118 -14.214 -11.7424 167.5317 0.6359 -179.8941 -178.8128 0.6572 -0.2589 179.7851 179.833 -0.123 -0.7431 179.7868 178.9789 -0.4911 0.0064 179.9624 -179.9109 0.0451 179.6934 0.0064 0.4107 -179.2764 -179.6144 0.2228 -0.3566 179.4806 -0.201 179.9853 179.4824 -0.3313 0.0932 179.9468 -179.7421 0.1114 -0.0603 -179.9238 179.753 -0.1105 0.1148 179.9783 -179.7386 0.1249</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">302</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 24753 NPrTT= 125919 LenC2= 21677 LenP2D= 66523.</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= 334 RedAO= T EigKep= 6.61D-04 NBF= 334</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00254 0.00307 0.00403 0.00419 0.00451 0.00518 0.00832 0.00953 0.01234 0.01325 0.01569 0.01706 0.01774 0.01969 0.02034 0.02054 0.02059 0.02083 0.02086 0.02091 0.02093 0.02096 0.02099 0.02102 0.02107 0.02109 0.02110 0.02112 0.02116 0.02116 0.02117 0.02119 0.02120 0.02121 0.02121 0.02133 0.02184 0.02276 0.03159 0.03749 0.04318 0.04771 0.05153 0.05359 0.05437 0.05786 0.06172 0.06550 0.06810 0.06897 0.07132 0.07266 0.07573 0.09089 0.10872 0.12630 0.15358 0.15581 0.15700 0.15765 0.15989 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16021 0.16029 0.16066 0.16123 0.17368 0.17817 0.18042 0.18376 0.19715 0.21440 0.21963 0.21995 0.22000 0.22001 0.22004 0.22113 0.23375 0.23507 0.23561 0.23909 0.24359 0.24813 0.25146 0.25391 0.27551 0.28197 0.29340 0.29953 0.30368 0.30641 0.31006 0.31421 0.32209 0.32407 0.32537 0.32738 0.32903 0.32963 0.33483 0.33496 0.33551 0.33579 0.33624 0.33793 0.34195 0.34258 0.34391 0.34449 0.34514 0.34569 0.34688 0.34813 0.34823 0.34879 0.34928 0.34942 0.34959 0.34971 0.34989 0.35003 0.35019 0.35093 0.41451 0.41515 0.41662 0.41735 0.41743 0.41814 0.43416 0.44501 0.45266 0.45427 0.45502 0.45565 0.45719 0.45829 0.45901 0.45961 0.46089 0.46179 0.46438 0.51952 0.86020</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15270745D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00112900 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000079 0.000013 0.006869 0.001129</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">-2.008814e-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 16 16 6 14 15 5 7 8 6 9 29 30 31 10 12 11 13 32 33 34 17 35 18 36 19 37 20 38 39 40 41 42 43 44 23 21 45 22 46 21 47 22 48 49 50 24 25 26 51 27 52 28 53 28 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.5398 1.3924 1.2573 1.4853 1.4787 1.4761 1.5726 1.543 1.5419 1.5558 1.5471 1.1031 1.1167 1.106 1.4163 1.4208 1.4179 1.4189 1.1039 1.1046 1.1039 1.4125 1.0928 1.4129 1.0933 1.4098 1.0955 1.4116 1.0951 1.1051 1.1026 1.1205 1.1055 1.1206 1.1044 1.4978 1.4124 1.0957 1.4132 1.096 1.4144 1.0958 1.4137 1.0958 1.0959 1.0958 1.4192 1.4193 1.4097 1.095 1.4111 1.0935 1.4157 1.0954 1.4152 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">4 6 6 14 1 1 1 5 5 7 4 4 4 6 6 9 3 3 3 5 5 30 4 4 10 4 4 11 5 5 5 32 32 33 7 7 17 8 8 18 7 7 19 8 8 20 3 3 3 39 39 40 3 3 3 42 42 43 1 1 2 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 16 16 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">16 14 15 15 5 7 8 7 8 8 6 9 29 9 29 29 5 30 31 30 31 31 10 12 12 11 13 13 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 23 23 21 45 45 22 46 46 21 47 47 22 48 48 19 49 49 20 50 50 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">121.6101 112.8622 112.8041 111.5318 109.6118 105.5168 102.6358 114.8857 110.8624 112.429 112.5552 113.0863 106.2701 108.9067 107.189 108.5694 111.1765 111.1762 108.0758 110.5759 108.7882 106.8911 123.1751 118.3876 118.3117 121.5067 119.9313 118.4747 112.8948 111.3918 107.4802 108.1019 108.794 108.0464 120.7503 120.3931 118.8456 120.7027 119.3456 119.9469 121.0871 119.2611 119.6513 120.8752 119.5723 119.5501 109.6328 110.6194 112.7121 108.1462 108.1397 107.4464 109.5196 113.5824 109.8561 107.6561 107.9922 108.0647 124.9327 111.0832 123.9792 120.435 119.5295 120.031 120.4172 119.5493 120.0334 120.0713 119.783 120.1457 120.2704 119.5717 120.1571 119.331 120.3389 120.3285 119.2583 120.3774 120.364 117.813 122.3618 119.8248 120.1016 118.4652 121.4329 119.885 119.2618 120.8501 120.0212 119.9359 120.0428 120.1829 119.8594 119.9574 119.984 120.0085 120.0072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">16 16 16 4 4 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 9 9 9 29 29 29 4 4 4 6 6 6 29 29 29 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 1 1 2 2 10 10 45 45 11 11 46 46 12 12 47 47 13 13 48 48 16 16 25 25 16 16 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">4 4 4 16 16 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">5 7 8 2 23 5 30 31 5 30 31 39 40 41 39 40 41 42 43 44 42 43 44 6 9 29 6 9 29 6 9 29 10 12 10 12 10 12 11 13 11 13 11 13 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 24 25 24 25 19 49 19 49 20 50 20 50 17 49 17 49 18 50 18 50 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">59.8476 -64.3847 177.7081 -7.4749 173.3116 79.7948 -43.8657 -160.8798 -152.6621 83.6773 -33.3368 -171.7359 -52.558 67.7567 60.0546 179.2324 -60.4529 174.9478 -64.663 56.4934 -56.8116 63.5776 -175.266 49.815 173.7638 -67.2222 168.3929 -67.6583 51.3556 -62.7861 61.1626 -179.8234 107.7345 -68.1177 -13.1153 171.0325 -141.1526 42.9952 -28.0173 155.4318 88.9544 -87.5965 -140.9178 42.5313 -164.947 -40.9449 76.154 68.8203 -167.1776 -50.0786 -48.4573 75.5448 -167.3563 59.1809 -62.6669 179.1573 -174.8931 63.2591 -54.9168 -58.4956 179.6566 61.4807 -177.1984 1.5806 -1.3433 177.4357 176.9033 -2.8444 0.8464 -178.9012 -176.8398 3.9609 -0.2402 -179.4395 176.5309 -4.039 -0.1239 179.3062 0.8395 -179.9353 -177.9581 1.2672 0.4349 -179.6205 179.6293 -0.426 0.1634 -179.7994 179.9101 -0.0527 0.2971 179.9745 -179.1332 0.5442 174.56 -5.677 -4.6624 175.1006 0.1948 179.7383 -179.0265 0.5169 -0.2588 179.9476 179.7968 0.0032 -0.6896 179.7669 179.273 -0.2705 -0.1037 179.6899 -179.7792 0.0144 179.9678 0.1805 0.1985 -179.5887 -179.8849 -0.522 -0.1265 179.2363 -0.0788 179.9997 179.702 -0.2195 -0.0648 179.7604 -179.4174 0.4078 -0.113 -179.9282 179.8085 -0.0068 0.1851 -179.9997 -179.64</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.476752"
                                 y3="0.010111"
                                 z3="-0.282803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.512145"
                                 y3="0.443773"
                                 z3="1.696768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.037783"
                                 y3="-3.113454"
                                 z3="2.322564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.915031"
                                 y3="-0.011541"
                                 z3="0.252247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.985189"
                                 y3="-0.99242"
                                 z3="1.457112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.428659"
                                 y3="-2.383761"
                                 z3="1.070678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.226082"
                                 y3="1.439536"
                                 z3="0.58759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.701624"
                                 y3="-0.541198"
                                 z3="-0.941608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.405197"
                                 y3="-1.110831"
                                 z3="2.008531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.063613"
                                 y3="1.929392"
                                 z3="1.89241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.063972"
                                 y3="-1.268103"
                                 z3="-1.956532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.620989"
                                 y3="2.326382"
                                 z3="-0.427057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.087295"
                                 y3="-0.325275"
                                 z3="-1.014325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.275091"
                                 y3="-2.621794"
                                 z3="2.837998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.026236"
                                 y3="-4.584417"
                                 z3="2.069908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.564265"
                                 y3="0.314377"
                                 z3="0.493336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.335529"
                                 y3="3.267884"
                                 z3="2.186905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.802698"
                                 y3="-1.774852"
                                 z3="-3.029951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.890663"
                                 y3="3.665352"
                                 z3="-0.132609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.822561"
                                 y3="-0.837563"
                                 z3="-2.08545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.756125"
                                 y3="4.137603"
                                 z3="1.176547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.182546"
                                 y3="-1.563482"
                                 z3="-3.095693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.773896"
                                 y3="0.410956"
                                 z3="-0.365792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.03046"
                                 y3="0.428243"
                                 z3="0.260739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.676356"
                                 y3="0.498456"
                                 z3="-1.761906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.187673"
                                 y3="0.524601"
                                 z3="-0.514623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.8387"
                                 y3="0.59579"
                                 z3="-2.531092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.091573"
                                 y3="0.607603"
                                 z3="-1.908544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.329352"
                                 y3="-0.568959"
                                 z3="2.272706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.413402"
                                 y3="-2.272907"
                                 z3="0.353583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.215129"
                                 y3="-2.96257"
                                 z3="0.540392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.82555"
                                 y3="-0.138934"
                                 z3="2.28489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.089697"
                                 y3="-1.590765"
                                 z3="1.300599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.394186"
                                 y3="-1.740692"
                                 z3="2.9119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.695183"
                                 y3="1.266166"
                                 z3="2.681729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.01418"
                                 y3="-1.433129"
                                 z3="-1.910008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.713382"
                                 y3="1.975228"
                                 z3="-1.45604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.591897"
                                 y3="0.247477"
                                 z3="-0.235107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.429381"
                                 y3="-3.028826"
                                 z3="3.849094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.244486"
                                 y3="-1.518436"
                                 z3="2.93073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.144583"
                                 y3="-2.883432"
                                 z3="2.219303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.293378"
                                 y3="-5.095781"
                                 z3="3.008593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.742323"
                                 y3="-4.89296"
                                 z3="1.294924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.975686"
                                 y3="-4.941423"
                                 z3="1.78288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.209968"
                                 y3="3.633272"
                                 z3="3.204752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.299727"
                                 y3="-2.336709"
                                 z3="-3.814962">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.201719"
                                 y3="4.341894"
                                 z3="-0.926358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.897181"
                                 y3="-0.669451"
                                 z3="-2.133724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.969593"
                                 y3="5.179799"
                                 z3="1.406254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.757549"
                                 y3="-1.961071"
                                 z3="-3.929523">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.091167"
                                 y3="0.371252"
                                 z3="1.350727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.691177"
                                 y3="0.492426"
                                 z3="-2.23612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.164503"
                                 y3="0.538141"
                                 z3="-0.033343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.767876"
                                 y3="0.664834"
                                 z3="-3.615509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.996755"
                                 y3="0.68399"
                                 z3="-2.511107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.27299999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H27NO2/c1-20(19-26(2)3)25(22-15-9-5-10-16-22,23-17-11-6-12-18-23)28-24(27)21-13-7-4-8-14-21/h4-18,20H,19H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,28,21,22,26,27,17,19,18,20,24,25,10,12,11,13,6,5,23,7,8,16,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,27.1/rA:55OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s17s19;s18s20;s16;s23;s23;s24;s25;s26s27;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1907068 0.1498847 0.1342005</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-9.92263 -9.91561 -9.91337 -9.91306 -9.91249 -9.91234 -9.91104 -9.90940 -9.90524 -9.90236 -9.90205 -9.90176 -9.90117 -9.90042 -9.89977 -9.89881 -9.89857 -9.89835 -9.89780 -9.89715 -9.89635 -9.89140 -9.86550 -1.02359 -0.94559 -0.81997 -0.79865 -0.79157 -0.77966 -0.74288 -0.70252 -0.68975 -0.68827 -0.68078 -0.67758 -0.67233 -0.63195 -0.62301 -0.61302 -0.58093 -0.55897 -0.55733 -0.55344 -0.54379 -0.53588 -0.52705 -0.50775 -0.49768 -0.47540 -0.47213 -0.45338 -0.43653 -0.42811 -0.41945 -0.41537 -0.41276 -0.40462 -0.40260 -0.40024 -0.39764 -0.39196 -0.38971 -0.38491 -0.38099 -0.37746 -0.37318 -0.37248 -0.36382 -0.35927 -0.34616 -0.33664 -0.33481 -0.32674 -0.32392 -0.32347 -0.31971 -0.31529 -0.31129 -0.31002 -0.30522 -0.30427 -0.30113 -0.29508 -0.28515 -0.27747 -0.27374 -0.25414 -0.24149 -0.23822 -0.22976 -0.22681 -0.22422 -0.22026 -0.21648 -0.15483</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="234">-0.07978 -0.04493 -0.04199 -0.03889 -0.03598 -0.02558 0.00845 0.06546 0.07758 0.08373 0.09350 0.09432 0.10180 0.10581 0.10930 0.11412 0.11592 0.12314 0.12609 0.12808 0.13116 0.13417 0.13514 0.13569 0.13906 0.14192 0.14615 0.14879 0.15092 0.15335 0.15874 0.16597 0.16844 0.17513 0.18079 0.18508 0.18899 0.19413 0.20183 0.20693 0.20902 0.21235 0.21477 0.21529 0.21818 0.22189 0.22300 0.23035 0.23347 0.24387 0.24882 0.24941 0.25455 0.25949 0.26315 0.26662 0.27301 0.27403 0.27991 0.28402 0.28790 0.29236 0.29500 0.29638 0.30177 0.31452 0.31596 0.32051 0.32238 0.33003 0.33380 0.33598 0.34079 0.34610 0.35116 0.35333 0.35860 0.36258 0.36446 0.36845 0.37012 0.37149 0.37712 0.37920 0.38077 0.38401 0.38812 0.39448 0.39832 0.40278 0.41029 0.41314 0.41449 0.41775 0.42198 0.42500 0.42628 0.43301 0.43965 0.44345 0.44750 0.45104 0.45771 0.46466 0.47613 0.47882 0.48851 0.49376 0.49653 0.50094 0.50355 0.51638 0.52581 0.53121 0.54770 0.55180 0.56991 0.57445 0.57983 0.59016 0.59940 0.60681 0.61331 0.62050 0.62596 0.63104 0.63974 0.64223 0.64784 0.65013 0.66508 0.67147 0.68126 0.68250 0.68968 0.69459 0.69957 0.71369 0.73658 0.74374 0.74893 0.76673 0.78981 0.79532 0.83034 0.83468 0.85560 0.86935 0.88775 0.90310 0.90925 0.91151 0.91861 0.92481 0.93102 0.95079 0.95446 0.96195 0.96684 0.97216 0.98010 0.99302 1.01389 1.01989 1.02687 1.03372 1.05340 1.06299 1.06448 1.07395 1.07902 1.08727 1.10078 1.11176 1.11908 1.13638 1.13858 1.13992 1.15243 1.16628 1.17764 1.18234 1.19887 1.20396 1.21289 1.22563 1.22678 1.25288 1.26907 1.29071 1.29411 1.31547 1.33490 1.36038 1.37373 1.38968 1.40507 1.43120 1.47651 1.50057 1.53710 1.55447 1.56788 1.58374 1.80438 1.91141 22.28351 22.34127 22.40789 22.49256 22.54104 22.55148 22.56203 22.56778 22.57342 22.58579 22.59898 22.60291 22.62210 22.66199 22.67003 22.68080 22.68938 22.69315 22.70595 22.71077 22.73916 22.76616 22.79120 22.81173 22.81495 31.55701 41.59154 41.63150</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3969</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.7278 -160.6193 -158.7236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8995 0.4081 2.9650</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6291 -4.2624 -2.3667 3.8995 0.4081 2.9650</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-77.6753 65.7840 -62.2527 19.6058 21.1485 -46.4043 -15.1774 19.9681 -1.2100 18.8611</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.360669">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-3.206786"
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                           </atom>
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                                 z3="-0.441157">
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                           <atom elementType="C"
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                                 x3="-1.212397"
                                 y3="-2.807053"
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                              <property dictRef="g:atomicType">
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                                 y3="-4.661361"
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                                 y3="3.279596"
                                 z3="2.223811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a18"
                                 x3="2.011326"
                                 y3="-1.879878"
                                 z3="-2.976909">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="1.649104"
                                 y3="3.750166"
                                 z3="-0.167269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.950825"
                                 y3="-0.749119"
                                 z3="-2.023924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="1.718362"
                                 y3="4.202432"
                                 z3="1.171054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.391198"
                                 y3="-1.578426"
                                 z3="-3.02275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.849128"
                                 y3="0.508276"
                                 z3="-0.451116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.084486"
                                 y3="0.765329"
                                 z3="0.198546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.809429"
                                 y3="0.3704"
                                 z3="-1.863169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-5.269805"
                                 y3="0.8793"
                                 z3="-0.555954">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-3.998072"
                                 y3="0.486731"
                                 z3="-2.614649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-5.22933"
                                 y3="0.739053"
                                 z3="-1.964108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="0.307328"
                                 y3="-0.586279"
                                 z3="2.234669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.595871"
                                 y3="-2.277182"
                                 z3="0.459622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.050849"
                                 y3="-2.967381"
                                 z3="0.460867">
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                                 x3="2.824906"
                                 y3="-0.307876"
                                 z3="2.373862">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="3.032525"
                                 y3="-1.685584"
                                 z3="1.253524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="2.278132"
                                 y3="-1.949434"
                                 z3="2.852062">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.106698"
                                 y3="1.232472"
                                 z3="2.778725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="0.132414"
                                 y3="-1.596425"
                                 z3="-1.917149">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.356069"
                                 y3="2.045482"
                                 z3="-1.480352">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.580895"
                                 y3="0.425354"
                                 z3="-0.234967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.295267"
                                 y3="-3.32693"
                                 z3="3.941541">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.222391"
                                 y3="-1.720923"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.123584"
                                 y3="-3.050839"
                                 z3="2.364946">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.040837"
                                 y3="-5.202478"
                                 z3="3.006344">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.711564"
                                 y3="-5.020283"
                                 z3="1.349143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.065973"
                                 y3="-4.941284"
                                 z3="1.626847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.566487"
                                 y3="3.620392"
                                 z3="3.264558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.563529"
                                 y3="-2.518814"
                                 z3="-3.746679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.78051"
                                 y3="4.456758"
                                 z3="-0.99442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.018326"
                                 y3="-0.502957"
                                 z3="-2.047273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.907924"
                                 y3="5.259575"
                                 z3="1.388802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.019792"
                                 y3="-1.98015"
                                 z3="-3.825385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.088385"
                                 y3="0.874487"
                                 z3="1.28808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.850748"
                                 y3="0.184961"
                                 z3="-2.355357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.221779"
                                 y3="1.077727"
                                 z3="-0.051742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.966339"
                                 y3="0.384148"
                                 z3="-3.704872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.150732"
                                 y3="0.828861"
                                 z3="-2.55056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.27299999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H27NO2/c1-20(19-26(2)3)25(22-15-9-5-10-16-22,23-17-11-6-12-18-23)28-24(27)21-13-7-4-8-14-21/h4-18,20H,19H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,28,21,22,26,27,17,19,18,20,24,25,10,12,11,13,6,5,23,7,8,16,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,27.1/rA:55OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s17s19;s18s20;s16;s23;s23;s24;s25;s26s27;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1852721 0.1441460 0.1274350</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= 324 325 325 325 325 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 24753 NPrTT= 125919 LenC2= 21525 LenP2D= 65740.</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= 334 RedAO= T EigKep= 7.03D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 322 323 324 324 324 MxSgAt= 55 MxSgA2= 55.</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">-1171.97456934207</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.14326889278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168699550710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.26651625863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123247365849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1171.27534466028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.991171598349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.36024125443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.084896594152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.44969856022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089457305792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45878656856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009088008342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45936642422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000579855659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45951786700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151442780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45953536800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017500996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45947701392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058354076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949460074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017586820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949024383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004356908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949520742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004963584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949535813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949536380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949536416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949536420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.45949536423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1172.45949536</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.167589899214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.043603284541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.045992216583e+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=      357336 IEndB=      357336 NGot=   402653184 MDV=   402424379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402424379 LenY=   402312382</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">-3.19823854e-01 -4.13105564e-02 -8.86150529e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003969931 -0.001889162 -0.017381779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009761058 0.011883846 0.066364117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010068002 -0.007143356 -0.013941197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634899 -0.000950964 0.000136635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005526846 0.003116049 0.008215900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004649147 -0.000561807 0.008763360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005289884 -0.005258168 0.002004629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094828 0.004475187 0.007899705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003743170 -0.005513791 0.007613506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002846968 -0.005441200 0.009748529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008900097 -0.003613901 -0.001793110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258667 -0.000618245 -0.008302391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004271398 0.002445328 0.005060740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014553953 0.007946664 0.011275203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010783637 0.006439187 0.012313263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003387905 -0.006467606 -0.052806394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001864946 0.002063132 0.008595974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002850 -0.004647931 -0.005948233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441827 0.005076136 -0.007362504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009596631 0.001267794 0.000215937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002422586 0.010207876 0.002576398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006072823 -0.003859918 -0.008401069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004020563 0.000967224 0.009227551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002161735 -0.000004624 0.009482612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009154935 -0.000865254 -0.008397780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008495743 0.000035893 0.005572430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002071244 0.000696066 -0.009206054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010207511 0.000688046 -0.006537690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010470827 -0.008223744 -0.013398153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004108004 -0.002626077 0.000963499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831336 0.000578753 0.003569466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574355 0.006014873 0.001719932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002951542 -0.001938756 -0.005027703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001993221 -0.001239686 0.001620609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002441966 0.002241096 -0.000461653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095060 0.000277479 -0.000063310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970400 -0.001437393 -0.001763716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000966849 0.001827152 0.001298094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499071 -0.002315420 0.002365628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001780689 -0.004610303 0.000061459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006916548 -0.003993274 -0.009013916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694532 -0.001025844 0.001972882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007894076 -0.000637688 -0.007910068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763626 -0.000599975 -0.001811179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656687 0.001605207 0.004343177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002374210 -0.002613950 -0.003602176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320284 0.003183880 -0.003751303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004730243 0.000899083 -0.000154036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001159825 0.005038411 0.001071622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002852838 -0.001823163 -0.004232799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373663 -0.000037014 0.001416902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201205 0.000291044 0.000634794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003962879 -0.000033431 0.001748931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194174 0.000417733 -0.004380633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003360343 0.000308504 -0.002204635</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066364117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008519137</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47566452184</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47568512534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020603497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47568504208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47568522253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47568526161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47568527027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47568527097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47568527097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1172.47568527</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.166367481573e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.955566126200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.002758077703e+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=      357336 IEndB=      357336 NGot=   402653184 MDV=   402424379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402424379 LenY=   402312382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="334">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="334">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="334">-18.798856 -18.753295 -13.980496 -10.026001 -9.981429 -9.926652 -9.919076 -9.917479 -9.916309 -9.915729 -9.915432 -9.915372 -9.914701 -9.908139 -9.907570 -9.907113 -9.906919 -9.905917 -9.904897 -9.904140 -9.903856 -9.903625 -9.902952 -9.902696 -9.902384 -9.900165 -9.897431 -9.869522 -0.997038 -0.924164 -0.826035 -0.790351 -0.784224 -0.773020 -0.736599 -0.697225 -0.687270 -0.683625 -0.676946 -0.673669 -0.669813 -0.626193 -0.625670 -0.613445 -0.578263 -0.555611 -0.555279 -0.550068 -0.540240 -0.536258 -0.523464 -0.506366 -0.493009 -0.471965 -0.467287 -0.450171 -0.435122 -0.425267 -0.419290 -0.412195 -0.408180 -0.403979 -0.400717 -0.398168 -0.394428 -0.391268 -0.387076 -0.382632 -0.380970 -0.376053 -0.371854 -0.370754 -0.363909 -0.357301 -0.342567 -0.334648 -0.329269 -0.323503 -0.322523 -0.322195 -0.317183 -0.316250 -0.313109 -0.310315 -0.306060 -0.305415 -0.303679 -0.296236 -0.286086 -0.279137 -0.276312 -0.253750 -0.237520 -0.235138 -0.228658 -0.226556 -0.224165 -0.219363 -0.213779 -0.151414 -0.084653 -0.048394 -0.045108 -0.042267 -0.040606 -0.029648 0.003063 0.048136 0.075395 0.085566 0.088965 0.091171 0.098471 0.102625 0.106236 0.110174 0.115001 0.118568 0.123765 0.125690 0.127920 0.131710 0.133198 0.134652 0.136937 0.138510 0.139901 0.141870 0.146522 0.148771 0.154072 0.160127 0.164426 0.170401 0.176574 0.179205 0.184073 0.190292 0.192338 0.200768 0.203968 0.204783 0.207143 0.210575 0.214372 0.217191 0.218730 0.226928 0.228957 0.238786 0.243416 0.246289 0.250714 0.256178 0.260212 0.261500 0.267754 0.270873 0.277101 0.279340 0.282851 0.285569 0.288666 0.292976 0.298012 0.307059 0.311276 0.314216 0.318718 0.322964 0.332499 0.333005 0.337543 0.342990 0.345393 0.348564 0.354639 0.356996 0.357865 0.361812 0.364577 0.368477 0.370405 0.372596 0.380309 0.382290 0.385957 0.390756 0.393566 0.398761 0.400384 0.402596 0.407711 0.408887 0.412002 0.416045 0.421612 0.424980 0.431102 0.432233 0.439744 0.442657 0.448537 0.453341 0.462737 0.468635 0.473170 0.481949 0.485060 0.491628 0.500229 0.503842 0.511274 0.517184 0.528727 0.543936 0.556683 0.566901 0.582104 0.586729 0.591135 0.599246 0.603322 0.609617 0.614326 0.620565 0.623034 0.629195 0.634429 0.639483 0.659438 0.663087 0.665946 0.672996 0.677823 0.684732 0.695125 0.701660 0.719983 0.730250 0.731989 0.761243 0.782565 0.788746 0.808651 0.834512 0.849335 0.858728 0.881479 0.894137 0.899763 0.908343 0.913797 0.919660 0.925120 0.933713 0.947090 0.954849 0.962594 0.965990 0.979849 0.982091 1.002745 1.008609 1.014057 1.020783 1.044887 1.048775 1.056740 1.060723 1.062032 1.083566 1.089965 1.099894 1.122681 1.126851 1.131799 1.136312 1.144466 1.155739 1.163824 1.171375 1.177786 1.197268 1.202439 1.211742 1.217399 1.242982 1.254090 1.279389 1.286137 1.297795 1.333310 1.352912 1.365301 1.373955 1.389329 1.415316 1.467166 1.488362 1.520962 1.536783 1.552028 1.574178 1.785589 1.893071 22.277628 22.332486 22.399421 22.484984 22.536974 22.547185 22.553380 22.559819 22.566342 22.579146 22.590698 22.596967 22.610516 22.651455 22.655554 22.669882 22.677288 22.687776 22.696738 22.700046 22.730640 22.752648 22.771208 22.790055 22.795443 31.553202 41.579022 41.615872</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="334">29.114460 29.116358 22.049944 15.956188 15.959034 15.953441 15.956209 15.953763 15.954286 15.955745 15.955701 15.953965 15.954657 15.957444 15.955601 15.955514 15.955808 15.955814 15.953941 15.955429 15.954072 15.955161 15.954057 15.957734 15.953978 15.956852 15.957434 15.955865 2.472237 2.770847 1.736407 1.504882 1.512733 1.493391 1.520924 1.634811 1.516509 1.621127 1.599396 1.615868 1.639847 1.666896 1.433394 1.427320 1.635103 1.412119 1.462390 1.467306 1.499412 1.508167 1.608308 1.483516 1.198604 1.220351 1.073978 1.261871 1.424102 1.244068 1.305414 1.311460 1.413080 1.270619 1.530583 1.350625 1.386624 1.458736 1.539790 1.251218 1.337318 1.233674 1.223054 1.197477 1.334824 1.173791 1.350404 1.116802 1.080655 1.214403 1.426936 1.105285 1.090168 1.279520 1.198189 1.355828 1.425524 1.387304 1.408420 1.420902 1.471234 1.750613 1.400630 2.062404 1.294912 1.195678 1.249260 1.589727 1.261747 1.402856 1.816108 1.675605 1.779891 1.531495 1.422010 1.412788 1.403916 1.440583 1.900089 2.224234 1.186700 1.183450 1.389983 1.360554 1.343734 1.677368 1.505689 1.434027 1.196575 1.318641 1.287862 1.174755 1.203316 1.209774 1.233071 1.168541 1.170409 1.215605 1.346048 1.271103 1.419329 1.253785 1.465612 1.373274 1.306460 1.214825 1.685931 1.262183 1.352831 1.285212 1.630368 1.477234 1.395343 1.300136 1.290500 1.297076 1.245614 1.466941 1.287215 1.166906 1.230583 1.681109 1.330234 1.332742 1.286482 1.247079 1.370884 1.388011 1.444049 1.399441 1.351512 1.650965 1.372776 1.557765 1.479401 1.458311 1.490065 1.468884 1.637851 1.370403 1.412788 1.678620 1.707596 1.385054 1.519585 1.647498 1.720397 1.515210 1.964839 1.758894 1.700530 1.632035 1.717855 1.650657 1.704836 1.605795 1.947855 2.231027 2.002720 1.950613 1.881873 1.883780 1.753911 1.574064 1.978119 1.890178 1.933869 1.884100 1.957471 2.061762 1.961778 2.128101 2.086146 1.807812 1.925752 1.952614 2.145298 2.030912 2.175355 2.117880 1.730772 2.168172 2.249942 1.953621 2.191371 2.363972 2.277011 2.076251 1.895906 2.139458 1.882432 1.979167 2.119619 2.301635 1.950061 2.231020 2.449568 3.094629 2.334976 2.750734 2.468339 2.435621 1.956168 1.868445 1.929178 2.255809 2.036834 2.154068 2.210976 2.472904 2.807117 2.759958 2.578770 2.443039 2.486424 2.455893 2.477773 2.567160 2.523337 2.845661 2.746208 2.848023 2.937781 2.884100 2.892894 2.887003 2.919792 2.871743 2.968045 2.806285 2.908695 2.937846 2.859752 2.788845 2.876604 2.946888 2.865148 2.931015 2.772126 2.858204 3.049058 2.934195 3.036762 2.815569 2.825627 2.719653 2.729952 2.736308 2.760290 2.658126 2.650781 2.622940 2.735276 2.660919 2.675327 2.607271 2.695969 2.705403 2.702356 2.798322 2.867611 2.715565 2.799432 2.812557 2.844499 2.978463 3.179698 3.065484 3.035645 2.965486 3.180133 3.031530 3.286298 3.493872 2.975215 3.177540 5.186721 5.555341 57.409385 57.406506 57.406481 57.408691 57.402484 57.405930 57.401741 57.402983 57.406053 57.409174 57.402146 57.402911 57.397040 57.391116 57.396614 57.394667 57.397740 57.398477 57.400763 57.400780 57.392758 57.396770 57.382321 57.380452 57.387379 80.071074 105.843783 105.837958</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.166367481573D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17061S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 13:49:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="334">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="334">1.13239 0.85922 0.94112 0.94205 0.97496 1.23685 1.20128 0.19433 0.46692 0.38837 1.13251 0.85915 0.97068 0.87332 1.30108 1.03532 1.04499 0.44316 0.38056 0.21797 1.15938 0.83093 0.82930 0.74198 1.07701 0.90389 1.02958 0.23974 0.06172 0.22008 1.17457 0.81347 0.73704 0.66576 0.67144 0.91333 0.89142 -0.00404 -0.01582 -0.00361 1.17431 0.81394 0.71959 0.61678 0.89129 0.85858 0.86939 0.04873 0.01315 0.10734 1.17434 0.81407 0.72593 0.67992 0.93241 0.86542 0.82780 0.22702 0.08107 0.07125 1.17437 0.81383 0.74805 0.43926 0.78764 0.87829 0.92548 0.23189 -0.12817 -0.26309 1.17437 0.81383 0.74690 0.47064 0.91007 0.82582 0.85335 -0.15938 0.10793 -0.02486 1.17422 0.81425 0.71981 0.73521 0.86350 0.92811 0.92378 0.14617 0.23336 0.23318 1.17438 0.81396 0.75391 0.55978 0.75321 0.92850 0.93278 0.21908 0.06409 0.18226 1.17437 0.81397 0.75162 0.56093 0.94600 0.80507 0.86567 0.20380 0.17951 0.07684 1.17438 0.81396 0.75262 0.55214 0.75359 0.91974 0.94178 0.22396 0.00277 0.21743 1.17437 0.81397 0.75227 0.54846 0.90939 0.82640 0.88214 0.09016 0.20537 0.15851 1.17429 0.81431 0.73318 0.69957 0.82342 0.94648 0.90588 0.12713 0.21880 0.19148 1.17431 0.81432 0.73491 0.68388 0.93872 0.79619 0.93630 0.22424 0.09395 0.22679 1.17460 0.81382 0.80478 0.24229 0.85352 0.73467 0.86360 0.05134 0.16090 0.07563 1.17440 0.81409 0.75254 0.54302 0.76133 0.91174 0.93641 0.24460 0.00977 0.11292 1.17441 0.81411 0.75279 0.53772 0.91120 0.81753 0.87783 -0.02711 0.22526 0.16401 1.17440 0.81412 0.75299 0.54072 0.76109 0.92202 0.92651 0.24757 0.06657 0.04561 1.17440 0.81412 0.75322 0.53987 0.93251 0.81163 0.86437 0.16719 0.15153 0.04903 1.17443 0.81414 0.75576 0.54508 0.75426 0.93224 0.91380 0.23991 0.13799 -0.02326 1.17442 0.81415 0.75456 0.54538 0.91449 0.81176 0.87687 0.03526 0.17184 0.14695 1.17435 0.81386 0.75231 0.49011 0.89491 0.79782 0.91488 -0.08895 0.22348 -0.18653 1.17441 0.81400 0.75546 0.56045 0.90765 0.73726 0.95850 0.03330 0.21714 0.18836 1.17441 0.81396 0.75537 0.56712 0.94804 0.74094 0.91446 0.13636 0.22702 0.06432 1.17441 0.81415 0.75567 0.52293 0.93273 0.75891 0.91474 0.12035 0.24337 -0.01501 1.17441 0.81414 0.75553 0.51950 0.90748 0.75861 0.93997 -0.04646 0.23960 0.15942 1.17445 0.81415 0.75940 0.52583 0.92974 0.74317 0.92001 0.10450 0.23225 0.02002 0.51425 0.22792 0.51372 0.28165 0.51592 0.26325 0.51323 0.26170 0.51188 0.25749 0.50545 0.23728 0.51812 0.23488 0.51456 0.22887 0.51519 0.22635 0.51560 0.22309 0.51362 0.26798 0.51352 0.23858 0.50838 0.30605 0.51335 0.26750 0.50929 0.30516 0.51416 0.25827 0.51630 0.25745 0.51636 0.25776 0.51631 0.25732 0.51627 0.25505 0.51593 0.25570 0.51593 0.25520 0.51046 0.22025 0.51263 0.21862 0.51540 0.25212 0.51550 0.25424 0.51548 0.25276</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.337501 -0.258743 -0.093601 0.156432 -0.113096 -0.399229 0.392455 0.281322 -0.771586 -0.381934 -0.377798 -0.352363 -0.361024 -0.634548 -0.623609 0.224874 -0.260812 -0.247738 -0.251605 -0.257862 -0.244340 -0.245683 0.213756 -0.346523 -0.341988 -0.222236 -0.222195 -0.223508 0.257828 0.204631 0.220826 0.225069 0.230628 0.257273 0.246999 0.256568 0.258460 0.261312 0.218405 0.247894 0.185571 0.219154 0.185555 0.227564 0.226252 0.225877 0.226370 0.228678 0.228367 0.228864 0.269284 0.268752 0.232478 0.230264 0.231760</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.96450807e-01 -1.31898698e-01 -8.15838203e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4993 -0.3353 -2.0737</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1591</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.4782 -159.2343 -157.3108</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6060 2.0174 3.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1962 -3.5599 -1.6364 2.6060 2.0174 3.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.7169 57.6842 -49.9399 20.0554 28.1996 -48.5408 -10.9915 9.4792 1.9382 20.1779</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5754.9878 -4258.9354 -3170.6746 -42.2182 -99.4501 292.4261 148.0001 -69.1110 239.0738 -1927.8246 -1501.5167 -1224.8993 66.0025 -70.9057 49.9001</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1172.4756853</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.025E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.276E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8632782,-2.6466862,-1.216592,1.9375286,1.4998512,2.2314016</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H27N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1964508 -0.1318987 -0.8158382</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.516577"
                        y3="0.02516111"
                        z3="-0.36066925">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018754 0.000000546 -0.000033760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009871 0.000007511 0.000030191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005034 0.000032279 -0.000022380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018310 -0.000022337 0.000018856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037355 0.000003589 -0.000018726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000033633 -0.000013481 -0.000002090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009217 0.000007085 -0.000001756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019773 0.000040357 0.000009634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005234 -0.000014106 0.000012673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004608 -0.000015211 0.000013903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007014 -0.000016111 -0.000019043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006859 0.000006954 -0.000001234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005140 0.000007030 0.000005228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002213 0.000000556 0.000005519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024145 -0.000034475 0.000000837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000058000 -0.000029928 0.000023210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003078 -0.000002656 0.000015072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008719 0.000007515 -0.000005071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003877 -0.000009902 -0.000005888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012234 0.000002675 -0.000000412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003173 0.000006641 0.000024181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014639 0.000007489 -0.000004283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014787 0.000011478 0.000000543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007344 -0.000001989 0.000012544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007216 -0.000000776 -0.000013723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009484 0.000003229 0.000000895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002221 0.000001195 -0.000006494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008877 0.000003150 -0.000005685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013426 -0.000010610 0.000022873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004813 -0.000006310 0.000006650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000018890 0.000001787 -0.000011974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012842 0.000011071 -0.000000702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005519 -0.000003899 -0.000001656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001028 -0.000002046 -0.000006962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002743 -0.000001234 0.000007018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000009173 0.000004935 -0.000004656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005395 -0.000001982 0.000000277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001760 0.000002414 0.000006774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001795 -0.000006251 -0.000006853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000016125 0.000017967 -0.000005983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000007536 -0.000010907 -0.000019472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000680 -0.000009259 -0.000011146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000012315 -0.000003750 -0.000016695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001829 -0.000008849 -0.000005863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000007129 -0.000008078 0.000013616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000002201 0.000004962 -0.000007181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000003344 0.000005971 0.000008635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000005108 0.000008450 0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000007098 0.000004071 0.000009995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000005538 0.000006563 -0.000003604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000001396 0.000000075 -0.000000457</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000003828 -0.000002846 0.000000840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000002470 0.000008286 -0.000005424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000001091 0.000004128 -0.000003724</array>
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                  </atom>
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                        id="a2"
                        x3="-1.60608418"
                        y3="0.6015368"
                        z3="1.64055765"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04269043"
                        y3="-3.20678581"
                        z3="2.29799263"/>
                  <atom elementType="C"
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                        x3="0.90089135"
                        y3="-0.01234154"
                        z3="0.23964773"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.93798384"
                        y3="-1.02438155"
                        z3="1.44270236"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.32451942"
                        y3="-2.40694374"
                        z3="1.07860191"/>
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                        id="a7"
                        x3="1.23119629"
                        y3="1.44877184"
                        z3="0.60982893"/>
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                        id="a8"
                        x3="1.75239455"
                        y3="-0.52776679"
                        z3="-0.93795726"/>
                  <atom elementType="C"
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                        x3="2.36109016"
                        y3="-1.24101822"
                        z3="2.00954606"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28116981"
                        y3="1.91757511"
                        z3="1.94538333"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2002535"
                        y3="-1.3632498"
                        z3="-1.94175799"/>
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                        id="a12"
                        x3="1.40983633"
                        y3="2.38804312"
                        z3="-0.44115726"/>
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                        x3="3.13793903"
                        y3="-0.22737061"
                        z3="-0.99454849"/>
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                        id="a14"
                        x3="-1.2123967"
                        y3="-2.80705325"
                        z3="2.96987008"/>
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                        id="a15"
                        x3="0.08522387"
                        y3="-4.66136097"
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                        x3="-1.62165414"
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                        z3="0.40002356"/>
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                        x3="1.53109409"
                        y3="3.27959632"
                        z3="2.22381119"/>
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                        y3="-1.87987764"
                        z3="-2.97690903"/>
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                        id="a19"
                        x3="1.64910379"
                        y3="3.75016598"
                        z3="-0.16726854"/>
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                        x3="3.95082485"
                        y3="-0.74911895"
                        z3="-2.02392408"/>
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                        id="a21"
                        x3="1.71836189"
                        y3="4.20243201"
                        z3="1.17105378"/>
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                        id="a22"
                        x3="3.39119843"
                        y3="-1.57842648"
                        z3="-3.02274986"/>
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                        x3="-2.84912838"
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                        z3="-0.45111638"/>
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                        x3="-4.08448608"
                        y3="0.76532933"
                        z3="0.1985464"/>
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                        x3="-2.80942913"
                        y3="0.37039958"
                        z3="-1.86316922"/>
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                        x3="-5.26980517"
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                        z3="-0.55595408"/>
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                        x3="-3.99807243"
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                        z3="-2.61464919"/>
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                        x3="-5.22933038"
                        y3="0.73905263"
                        z3="-1.96410822"/>
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                        y3="-2.96738091"
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                        id="a32"
                        x3="2.82490647"
                        y3="-0.3078764"
                        z3="2.37386205"/>
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                        id="a33"
                        x3="3.03252523"
                        y3="-1.68558433"
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                        id="a34"
                        x3="2.278132"
                        y3="-1.94943415"
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                        id="a35"
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                        z3="-1.48035223"/>
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                        x3="3.58089533"
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                        z3="-0.23496744"/>
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                        id="a42"
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                        id="a49"
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                        id="a51"
                        x3="-4.08838501"
                        y3="0.87448716"
                        z3="1.28808027"/>
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                        id="a52"
                        x3="-1.85074822"
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                        z3="-2.35535742"/>
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                        id="a53"
                        x3="-6.22177949"
                        y3="1.07772681"
                        z3="-0.05174234"/>
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                        id="a54"
                        x3="-3.96633853"
                        y3="0.38414805"
                        z3="-3.7048718"/>
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                        id="a55"
                        x3="-6.15073198"
                        y3="0.82886141"
                        z3="-2.55055959"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.27299999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H27NO2/c1-20(19-26(2)3)25(22-15-9-5-10-16-22,23-17-11-6-12-18-23)28-24(27)21-13-7-4-8-14-21/h4-18,20H,19H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,28,21,22,26,27,17,19,18,20,24,25,10,12,11,13,6,5,23,7,8,16,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,27.1/rA:55OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s17s19;s18s20;s16;s23;s23;s24;s25;s26s27;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199367</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H27NO2)]</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="-0.51658"
                        y3="0.02516"
                        z3="-0.36067"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.60608"
                        y3="0.60154"
                        z3="1.64056"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04269"
                        y3="-3.20679"
                        z3="2.29799"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.90089"
                        y3="-0.01234"
                        z3="0.23965"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.93798"
                        y3="-1.02438"
                        z3="1.4427"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.32452"
                        y3="-2.40694"
                        z3="1.0786"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2312"
                        y3="1.44877"
                        z3="0.60983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7524"
                        y3="-0.52777"
                        z3="-0.93796"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.36109"
                        y3="-1.24102"
                        z3="2.00955"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28117"
                        y3="1.91758"
                        z3="1.94538"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.20025"
                        y3="-1.36325"
                        z3="-1.94176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.40984"
                        y3="2.38804"
                        z3="-0.44116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.13794"
                        y3="-0.22737"
                        z3="-0.99455"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2124"
                        y3="-2.80705"
                        z3="2.96987"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.08522"
                        y3="-4.66136"
                        z3="2.05057"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.62165"
                        y3="0.39773"
                        z3="0.40002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.53109"
                        y3="3.2796"
                        z3="2.22381"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.01133"
                        y3="-1.87988"
                        z3="-2.97691"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6491"
                        y3="3.75017"
                        z3="-0.16727"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.95083"
                        y3="-0.74912"
                        z3="-2.02392"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.71836"
                        y3="4.20243"
                        z3="1.17105"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.3912"
                        y3="-1.57843"
                        z3="-3.02275"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.84913"
                        y3="0.50828"
                        z3="-0.45112"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.08449"
                        y3="0.76533"
                        z3="0.19855"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.80943"
                        y3="0.3704"
                        z3="-1.86317"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.2698"
                        y3="0.8793"
                        z3="-0.55595"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.99807"
                        y3="0.48673"
                        z3="-2.61465"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.22933"
                        y3="0.73905"
                        z3="-1.96411"/>
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                        id="a29"
                        x3="0.30733"
                        y3="-0.58628"
                        z3="2.23467"/>
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                        id="a30"
                        x3="-0.59587"
                        y3="-2.27718"
                        z3="0.45962"/>
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                        id="a31"
                        x3="1.05085"
                        y3="-2.96738"
                        z3="0.46087"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.82491"
                        y3="-0.30788"
                        z3="2.37386"/>
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                        id="a33"
                        x3="3.03253"
                        y3="-1.68558"
                        z3="1.25352"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.27813"
                        y3="-1.94943"
                        z3="2.85206"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.1067"
                        y3="1.23247"
                        z3="2.77873"/>
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                        id="a36"
                        x3="0.13241"
                        y3="-1.59643"
                        z3="-1.91715"/>
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                        id="a37"
                        x3="1.35607"
                        y3="2.04548"
                        z3="-1.48035"/>
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                        id="a38"
                        x3="3.5809"
                        y3="0.42535"
                        z3="-0.23497"/>
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                        id="a39"
                        x3="-1.29527"
                        y3="-3.32693"
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                        id="a40"
                        x3="-1.22239"
                        y3="-1.72092"
                        z3="3.15957"/>
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                        id="a41"
                        x3="-2.12358"
                        y3="-3.05084"
                        z3="2.36495"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.04084"
                        y3="-5.20248"
                        z3="3.00634"/>
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                        id="a43"
                        x3="-0.71156"
                        y3="-5.02028"
                        z3="1.34914"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.06597"
                        y3="-4.94128"
                        z3="1.62685"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.56649"
                        y3="3.62039"
                        z3="3.26456"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.56353"
                        y3="-2.51881"
                        z3="-3.74668"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.78051"
                        y3="4.45676"
                        z3="-0.99442"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.01833"
                        y3="-0.50296"
                        z3="-2.04727"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.90792"
                        y3="5.25957"
                        z3="1.3888"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.01979"
                        y3="-1.98015"
                        z3="-3.82539"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.08838"
                        y3="0.87449"
                        z3="1.28808"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.85075"
                        y3="0.18496"
                        z3="-2.35536"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.22178"
                        y3="1.07773"
                        z3="-0.05174"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.96634"
                        y3="0.38415"
                        z3="-3.70487"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.15073"
                        y3="0.82886"
                        z3="-2.55056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <formula concise="C 25 H 27 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.27299999999974</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/C25H27NO2/c1-20(19-26(2)3)25(22-15-9-5-10-16-22,23-17-11-6-12-18-23)28-24(27)21-13-7-4-8-14-21/h4-18,20H,19H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,28,21,22,26,27,17,19,18,20,24,25,10,12,11,13,6,5,23,7,8,16,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,27.1/rA:55OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s17s19;s18s20;s16;s23;s23;s24;s25;s26s27;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/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-31282.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=000199367-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">000199367</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000372 0.000063 0.072024 0.023313</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">-2.106426e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2613.9649420370</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C25H27NO2</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="-0.555406"
                                 y3="-0.133577"
                                 z3="0.375864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.563012"
                                 y3="-0.05452"
                                 z3="-1.746074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.714438"
                                 y3="3.462691"
                                 z3="-1.435515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.892553"
                                 y3="-0.20808"
                                 z3="-0.142659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.183223"
                                 y3="1.024136"
                                 z3="-1.075448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.770021"
                                 y3="2.375613"
                                 z3="-0.424941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.015074"
                                 y3="-1.584869"
                                 z3="-0.828539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.72048"
                                 y3="-0.121646"
                                 z3="1.15524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.662498"
                                 y3="1.113136"
                                 z3="-1.51963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.094165"
                                 y3="-1.746576"
                                 z3="-2.233379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.231077"
                                 y3="0.552093"
                                 z3="2.302876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.960136"
                                 y3="-2.750576"
                                 z3="-0.018094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.03225"
                                 y3="-0.660919"
                                 z3="1.195434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.531848"
                                 y3="3.444343"
                                 z3="-2.231055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.967436"
                                 y3="4.796331"
                                 z3="-0.855675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.642809"
                                 y3="-0.131931"
                                 z3="-0.493739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.14611"
                                 y3="-3.034824"
                                 z3="-2.810269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.030509"
                                 y3="0.678296"
                                 z3="3.461004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.001222"
                                 y3="-4.038098"
                                 z3="-0.591017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.834729"
                                 y3="-0.528831"
                                 z3="2.34921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.10213"
                                 y3="-4.186637"
                                 z3="-1.993944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.337367"
                                 y3="0.141374"
                                 z3="3.490281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.934894"
                                 y3="-0.215958"
                                 z3="0.259127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.14089"
                                 y3="-0.105709"
                                 z3="-0.480916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.984112"
                                 y3="-0.404269"
                                 z3="1.665042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.384488"
                                 y3="-0.178801"
                                 z3="0.178905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.23112"
                                 y3="-0.478382"
                                 z3="2.321248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.432263"
                                 y3="-0.364103"
                                 z3="1.581612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.554844"
                                 y3="0.888206"
                                 z3="-1.97185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.204742"
                                 y3="2.271897"
                                 z3="0.11001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.52554"
                                 y3="2.651202"
                                 z3="0.334324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.999615"
                                 y3="0.218761"
                                 z3="-2.071944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.334842"
                                 y3="1.256239"
                                 z3="-0.655044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.758783"
                                 y3="1.994502"
                                 z3="-2.177271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.095965"
                                 y3="-0.873875"
                                 z3="-2.891144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.218874"
                                 y3="0.96508"
                                 z3="2.290755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.880428"
                                 y3="-2.64351"
                                 z3="1.069265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.424088"
                                 y3="-1.194752"
                                 z3="0.323247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.45527"
                                 y3="4.173457"
                                 z3="-3.057985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.698951"
                                 y3="2.44587"
                                 z3="-2.667968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.437279"
                                 y3="3.700658"
                                 z3="-1.622677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.003626"
                                 y3="5.549727"
                                 z3="-1.663937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.185319"
                                 y3="5.12201"
                                 z3="-0.122244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.94407"
                                 y3="4.802051"
                                 z3="-0.340001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.208134"
                                 y3="-3.13669"
                                 z3="-3.899454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.630927"
                                 y3="1.197464"
                                 z3="4.3397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.954112"
                                 y3="-4.922635"
                                 z3="0.054035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.844639"
                                 y3="-0.953943"
                                 z3="2.357078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.138227"
                                 y3="-5.185396"
                                 z3="-2.443474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.957121"
                                 y3="0.240375"
                                 z3="4.388523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.07704"
                                 y3="0.032329"
                                 z3="-1.565297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.049508"
                                 y3="-0.500642"
                                 z3="2.224446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.31361"
                                 y3="-0.093374"
                                 z3="-0.394933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.268668"
                                 y3="-0.627673"
                                 z3="3.405877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.399155"
                                 y3="-0.422073"
                                 z3="2.094186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 27 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.27299999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H27NO2/c1-20(19-26(2)3)25(22-15-9-5-10-16-22,23-17-11-6-12-18-23)28-24(27)21-13-7-4-8-14-21/h4-18,20H,19H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,15,28,21,22,26,27,17,19,18,20,24,25,10,12,11,13,6,5,23,7,8,16,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,27.1/rA:55OO1NCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s3s5;s4;s4;s5;s7;s8;s7;s8;s3;s3;s1s2;s10;s11;s12;s13;s17s19;s18s20;s16;s23;s23;s24;s25;s26s27;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1852721 0.1441460 0.1274350</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= 24753 NPrTT= 125919 LenC2= 21525 LenP2D= 65740.</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= 334 RedAO= T EigKep= 7.03D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 319 320 322 323 323 MxSgAt= 55 MxSgA2= 55.</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">-1172.00333300790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.15883584625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155502838350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.20175033777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042914491529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1171.51952198267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.682228355102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.41376853127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.894246548596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.46884711750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055078586229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47523116817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006384050673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47541915259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187984422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47553562056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116467969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47554659285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010972291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47566188964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115296792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47567651776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014628117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47566998432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006533437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47567711483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007130508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47567744338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47567744658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47567744675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47567744680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.47567744674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-1172.47567745</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.166367548774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.955566841883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.002758673625e+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=      357892 IEndB=      357892 NGot=   402653184 MDV=   402423823</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402423823 LenY=   402311826</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 402652296 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= 760000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 5.81D+02 7.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.13D+02 3.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 6.48D-01 6.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 2.39D-04 9.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 4.45D-08 1.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 5.34D-12 1.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 2.58D-15 3.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 768 with 168 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 276.86 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">297.662 -13.854 243.119 2.307 12.115 289.786</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.991 -36.349 391.012 -0.152 20.158 609.225</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">PT20061.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 15:13:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.79885 -18.75328 -13.98049 -10.02598 -9.98144 -9.92665 -9.91908 -9.91748 -9.91631 -9.91573 -9.91543 -9.91538 -9.91470 -9.90814 -9.90756 -9.90711 -9.90691 -9.90591 -9.90489 -9.90413 -9.90386 -9.90362 -9.90296 -9.90269 -9.90239 -9.90017 -9.89742 -9.86952 -0.99703 -0.92415 -0.82603 -0.79035 -0.78422 -0.77302 -0.73660 -0.69722 -0.68727 -0.68363 -0.67695 -0.67367 -0.66981 -0.62619 -0.62566 -0.61345 -0.57826 -0.55561 -0.55528 -0.55007 -0.54024 -0.53625 -0.52346 -0.50637 -0.49301 -0.47197 -0.46728 -0.45017 -0.43512 -0.42527 -0.41929 -0.41219 -0.40818 -0.40397 -0.40072 -0.39817 -0.39442 -0.39126 -0.38707 -0.38263 -0.38097 -0.37605 -0.37186 -0.37075 -0.36391 -0.35730 -0.34256 -0.33464 -0.32927 -0.32350 -0.32252 -0.32219 -0.31717 -0.31625 -0.31310 -0.31031 -0.30606 -0.30541 -0.30368 -0.29623 -0.28608 -0.27913 -0.27631 -0.25374 -0.23752 -0.23514 -0.22866 -0.22655 -0.22417 -0.21936 -0.21377 -0.15141</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="234">-0.08464 -0.04839 -0.04510 -0.04227 -0.04061 -0.02964 0.00307 0.04814 0.07541 0.08557 0.08897 0.09117 0.09848 0.10264 0.10625 0.11019 0.11501 0.11857 0.12378 0.12571 0.12792 0.13171 0.13321 0.13465 0.13694 0.13851 0.13990 0.14188 0.14652 0.14878 0.15407 0.16014 0.16443 0.17041 0.17659 0.17921 0.18408 0.19030 0.19235 0.20077 0.20399 0.20480 0.20716 0.21058 0.21438 0.21720 0.21875 0.22695 0.22899 0.23879 0.24342 0.24630 0.25070 0.25619 0.26027 0.26152 0.26777 0.27088 0.27704 0.27937 0.28288 0.28559 0.28872 0.29302 0.29805 0.30707 0.31130 0.31425 0.31873 0.32298 0.33252 0.33302 0.33755 0.34301 0.34540 0.34858 0.35462 0.35698 0.35788 0.36179 0.36460 0.36849 0.37039 0.37258 0.38032 0.38232 0.38596 0.39077 0.39359 0.39879 0.40035 0.40264 0.40772 0.40888 0.41199 0.41609 0.42161 0.42498 0.43113 0.43220 0.43978 0.44266 0.44853 0.45332 0.46274 0.46862 0.47310 0.48195 0.48505 0.49164 0.50023 0.50382 0.51125 0.51719 0.52870 0.54395 0.55669 0.56694 0.58208 0.58680 0.59112 0.59927 0.60331 0.60964 0.61432 0.62057 0.62301 0.62919 0.63444 0.63948 0.65943 0.66310 0.66599 0.67294 0.67777 0.68470 0.69512 0.70166 0.71998 0.73025 0.73198 0.76125 0.78253 0.78879 0.80867 0.83453 0.84933 0.85872 0.88150 0.89415 0.89976 0.90836 0.91380 0.91967 0.92514 0.93373 0.94709 0.95486 0.96260 0.96601 0.97984 0.98215 1.00276 1.00865 1.01408 1.02078 1.04490 1.04878 1.05677 1.06077 1.06202 1.08354 1.08998 1.09989 1.12271 1.12686 1.13181 1.13631 1.14448 1.15576 1.16384 1.17138 1.17779 1.19726 1.20243 1.21174 1.21739 1.24299 1.25410 1.27939 1.28614 1.29780 1.33331 1.35293 1.36532 1.37394 1.38934 1.41529 1.46713 1.48837 1.52098 1.53679 1.55205 1.57418 1.78565 1.89310 22.27763 22.33249 22.39943 22.48499 22.53698 22.54718 22.55338 22.55982 22.56635 22.57915 22.59070 22.59697 22.61052 22.65146 22.65556 22.66988 22.67729 22.68778 22.69674 22.70005 22.73064 22.75264 22.77121 22.79006 22.79545 31.55321 41.57904 41.61588</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.337469 -0.258822 -0.093600 0.156128 -0.113284 -0.399145 0.392465 0.281382 -0.771528 -0.382077 -0.377620 -0.352233 -0.361159 -0.634424 -0.623608 0.225237 -0.260760 -0.247709 -0.251553 -0.257828 -0.244357 -0.245796 0.213365 -0.346399 -0.341760 -0.222184 -0.222204 -0.223509 0.257846 0.204579 0.220826 0.225067 0.230626 0.257286 0.247000 0.256598 0.258447 0.261327 0.218390 0.247855 0.185532 0.219169 0.185549 0.227555 0.226239 0.225863 0.226348 0.228674 0.228380 0.228911 0.269227 0.268653 0.232459 0.230289 0.231756</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.337469 -0.258822 -0.093600 0.156128 0.144563 0.026260 0.392465 0.281382 -0.058549 -0.135077 -0.121022 -0.093785 -0.099833 0.017353 0.008665 0.225237 -0.034522 -0.021846 -0.025205 -0.029153 -0.015977 -0.016885 0.213365 -0.077173 -0.073108 0.010274 0.008085 0.008247</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.35915228e-01 -2.08366375e-02 8.15969598e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97661618e+02 -1.38544116e+01 2.43118971e+02 2.30701851e+00 1.21146990e+01 2.89785921e+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">-8.0753 -0.0006 -0.0001 0.0006 3.5399 8.0224 22.5596 31.4397 35.5287</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">22.5509 31.3995 35.5031 44.5287 47.6236 59.5729 62.7750 66.5794 79.2448 87.2693 110.0202 136.5868 159.6689 182.3413 194.9705 201.9729 221.1923 227.2862 241.3383 248.0279 263.6357 266.9723 283.3992 302.5636 315.4139 322.1681 345.2124 401.3612 403.5162 404.3166 410.3091 425.7161 437.5359 442.4164 461.8509 482.0470 519.9696 591.8513 599.0351 614.2074 616.2358 617.7675 632.4736 673.1388 678.1017 698.9026 700.5160 706.2670 713.6135 760.9009 773.9707 793.6960 795.6685 813.3314 853.1287 860.8538 863.1334 865.2378 877.0144 906.7805 923.9512 932.1657 939.6717 953.0207 971.9666 981.0216 987.2491 990.4847 991.4272 992.9374 995.1963 997.3106 998.8623 1007.4278 1018.2657 1028.3240 1030.3261 1036.4342 1036.8986 1054.3385 1071.3113 1083.7174 1085.1544 1087.4440 1092.1166 1100.5992 1128.7751 1141.9905 1172.1740 1173.2912 1173.9878 1178.9083 1185.8564 1193.0196 1195.9578 1198.9298 1216.4394 1242.5276 1263.7435 1290.9309 1312.2822 1315.9199 1320.9667 1325.8843 1343.0964 1367.9350 1376.7569 1380.5357 1385.6050 1389.1279 1421.2595 1432.0237 1436.8207 1437.2735 1443.6806 1461.0968 1468.0928 1475.2099 1475.6249 1476.6468 1480.6048 1483.0910 1485.1625 1486.0779 1492.6843 1580.3844 1587.2054 1591.6818 1608.7585 1610.5505 1611.1687 1612.8746 2844.4114 2855.5931 2890.5892 2987.0901 3014.7098 3022.4307 3027.0110 3051.6117 3074.5746 3085.0985 3089.4519 3091.2460 3122.9472 3123.7826 3128.9005 3132.4285 3133.3220 3141.3928 3146.0544 3147.3049 3154.5192 3159.0049 3159.5096 3166.3558 3171.9773 3172.6932 3177.4538</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
