<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.93464"
                        y3="0.47053"
                        z3="1.01506"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.17218"
                        y3="-1.15793"
                        z3="-1.53484"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.45796"
                        y3="-1.04143"
                        z3="2.61216"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.6062"
                        y3="0.99965"
                        z3="2.2308"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.48978"
                        y3="-0.9454"
                        z3="0.58273"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.09551"
                        y3="2.40865"
                        z3="0.25091"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29572"
                        y3="2.97875"
                        z3="0.23436"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07986"
                        y3="0.90806"
                        z3="0.40596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.04493"
                        y3="2.62073"
                        z3="1.5335"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.10427"
                        y3="2.56228"
                        z3="-1.0160"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.97778"
                        y3="1.14705"
                        z3="1.92109"/>
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                        id="a12"
                        x3="0.59073"
                        y3="0.53746"
                        z3="1.74741"/>
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                        x3="-0.8085"
                        y3="2.83351"
                        z3="-0.99711"/>
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                        z3="-2.29997"/>
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                        x3="-0.08432"
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                        z3="-2.29607"/>
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                        x3="-1.50138"
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                        z3="0.39117"/>
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                        x3="-1.94424"
                        y3="-0.6344"
                        z3="-0.4824"/>
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                        id="a18"
                        x3="-2.4412"
                        y3="0.90197"
                        z3="1.29606"/>
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                        x3="3.6137"
                        y3="-0.62411"
                        z3="1.48712"/>
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                        y3="-1.13797"
                        z3="-0.47819"/>
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                        y3="-0.59728"
                        z3="0.42336"/>
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                        y3="-1.70778"
                        z3="-1.19861"/>
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                        y3="-2.42684"
                        z3="-0.55795"/>
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                        x3="0.28916"
                        y3="-2.39394"
                        z3="0.0003"/>
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                        y3="-1.50799"
                        z3="-2.15679"/>
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                        y3="-2.74984"
                        z3="0.31527"/>
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                        y3="-1.87624"
                        z3="-1.82121"/>
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                        x3="-6.02133"
                        y3="-1.95747"
                        z3="-0.30808"/>
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                        id="a32"
                        x3="1.16439"
                        y3="4.09523"
                        z3="0.21754"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.52006"
                        y3="0.44212"
                        z3="-0.4230"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.10335"
                        y3="2.93569"
                        z3="1.44537"/>
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                        id="a35"
                        x3="1.60933"
                        y3="3.21345"
                        z3="2.36603"/>
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                        x3="2.29253"
                        y3="1.46826"
                        z3="-0.98712"/>
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                        id="a37"
                        x3="3.10218"
                        y3="3.03342"
                        z3="-0.99583"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.35136"
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                        z3="2.96035"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.04614"
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                        z3="2.59154"/>
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                        y3="-0.56642"
                        z3="1.8340"/>
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                        x3="-0.92745"
                        y3="3.93782"
                        z3="-0.94275"/>
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                        id="a42"
                        x3="-1.83648"
                        y3="2.41322"
                        z3="-0.98542"/>
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                        y3="2.55036"
                        z3="-3.1794"/>
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                        x3="1.36573"
                        y3="4.05183"
                        z3="-2.41551"/>
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                        x3="-0.63335"
                        y3="2.83675"
                        z3="-3.16784"/>
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                        x3="-0.09789"
                        y3="1.33507"
                        z3="-2.40968"/>
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                        id="a47"
                        x3="-2.14826"
                        y3="1.71124"
                        z3="1.97265"/>
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                        x3="-3.5253"
                        y3="-1.9196"
                        z3="-1.1850"/>
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                        x3="4.58201"
                        y3="-0.42918"
                        z3="-0.43335"/>
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                        y3="-1.21071"
                        z3="0.83009"/>
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                        id="a51"
                        x3="4.17064"
                        y3="-3.27414"
                        z3="0.73699"/>
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                        id="a52"
                        x3="4.74718"
                        y3="-2.87939"
                        z3="-0.88642"/>
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                        id="a53"
                        x3="-5.51682"
                        y3="0.60132"
                        z3="2.15621"/>
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                        id="a54"
                        x3="-0.53224"
                        y3="-2.60786"
                        z3="0.68039"/>
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                        id="a55"
                        x3="0.83342"
                        y3="-1.04277"
                        z3="-3.10998"/>
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                        id="a56"
                        x3="1.81193"
                        y3="-3.24251"
                        z3="1.26603"/>
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                        id="a57"
                        x3="3.18232"
                        y3="-1.69741"
                        z3="-2.52782"/>
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                        id="a58"
                        x3="-5.49897"
                        y3="-2.90643"
                        z3="-0.15416"/>
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                        id="a59"
                        x3="-5.95655"
                        y3="-1.61873"
                        z3="-1.34651"/>
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                        id="a60"
                        x3="-7.06552"
                        y3="-2.0208"
                        z3="0.02455"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C 25 H 29 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2711999999997</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/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,14,15,10,29,30,24,27,28,23,13,9,12,18,20,26,7,25,11,16,8,21,17,22,19,6,4,3,5,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,18.3,20.3,22.3,23.3,24.3,25.3,28.1/rA:60OOO1OONCCCCCCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s9;s8s11;s6;s10;s13s14;s8;s2s16;s16;s1s3;s17;s4s18;s5s20s21;s19;s23;s2;s24;s25;s25;s26s27;s26s28;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s23;s23;s24;s24;s4;s27;s28;s29;s30;s31;s31;s31;/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-26701.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=000191321.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">000191321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 21 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">11 19 17 25 19 21 53 22 31 7 8 13 9 10 32 12 16 33 11 34 35 14 36 37 12 38 39 40 15 41 42 15 43 44 45 46 17 18 20 21 47 23 22 48 22 24 49 50 26 51 52 27 28 29 30 29 54 30 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4813 1.3719 1.4063 1.3958 1.21 1.3737 0.9967 1.379 1.4493 1.5036 1.5087 1.4988 1.5418 1.5462 1.1243 1.5448 1.5205 1.1244 1.5253 1.1078 1.1109 1.5332 1.1105 1.1037 1.525 1.1166 1.1106 1.1089 1.5389 1.112 1.1106 1.5342 1.106 1.1073 1.1048 1.1087 1.4019 1.4094 1.4083 1.3916 1.0948 1.509 1.3875 1.0868 1.4253 1.54 1.1117 1.1097 1.5037 1.1105 1.1081 1.3993 1.4037 1.4037 1.4059 1.3951 1.0876 1.3929 1.0872 1.0914 1.0893 1.0941 1.0942 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">11 17 21 22 7 7 8 6 6 6 9 9 10 6 6 6 12 12 16 7 7 7 11 11 34 7 7 7 14 14 36 1 1 1 9 9 12 8 8 8 11 11 39 6 6 6 15 15 41 10 10 10 15 15 43 13 13 13 14 14 45 8 8 17 2 2 16 16 16 21 1 1 3 17 17 22 4 4 18 5 5 20 19 19 19 24 24 49 23 23 23 26 26 51 2 2 27 24 24 29 25 25 29 25 25 30 26 26 27 26 26 28 5 5 5 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">19 25 53 31 8 13 13 9 10 32 10 32 32 12 16 33 16 33 33 11 34 35 34 35 35 14 36 37 36 37 37 9 12 38 12 38 38 11 39 40 39 40 40 15 41 42 41 42 42 15 43 44 43 44 44 14 45 46 45 46 46 17 18 18 16 20 20 21 47 47 3 23 23 22 48 48 18 22 22 20 21 21 24 49 50 49 50 50 26 51 52 51 52 52 27 28 28 29 30 30 29 54 54 30 55 55 27 56 56 28 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">118.2739 116.9577 110.7347 117.2322 111.6335 108.8752 111.8672 110.6271 112.9937 105.5812 111.3916 107.455 108.4499 109.4117 110.0076 109.9959 109.2192 108.0095 110.1613 114.6498 109.3422 108.483 109.6922 107.9264 106.4125 110.8379 109.4506 110.0627 110.6944 110.1883 105.4728 104.9161 109.5916 106.6101 113.4099 111.3587 110.5723 113.4417 109.7381 109.2681 108.2273 109.8811 106.0147 113.9604 106.9582 108.921 110.2984 110.3131 106.0383 111.6992 109.7921 109.7221 109.8577 109.6383 105.9692 111.0846 109.838 109.6609 110.2258 110.1011 105.7953 123.7252 118.8778 117.3962 124.0041 112.4455 123.2974 120.6576 119.8716 119.4541 122.0997 109.5715 128.3207 118.1714 118.9258 122.8978 117.1917 122.3143 120.494 127.1373 112.8872 119.975 110.7067 110.0622 108.7819 110.1903 110.3418 106.6669 109.1163 109.8708 109.5527 111.2238 111.4098 105.6156 122.7561 114.539 122.7033 119.6336 119.9609 120.056 117.9384 120.7777 121.2442 117.8581 120.1338 121.9631 120.2956 120.067 119.583 120.332 119.9964 119.6233 110.1276 110.2086 101.7078 111.9474 111.1904 111.2076</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="181">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="181">19 19 19 11 11 25 25 17 17 53 53 31 31 22 22 22 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 6 16 16 16 33 33 33 6 6 12 12 33 33 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 1 1 1 9 9 9 38 38 38 6 6 6 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 8 8 18 18 8 8 17 17 2 2 16 16 16 16 47 47 1 1 1 3 3 3 17 17 48 48 4 4 18 18 19 19 19 49 49 49 50 50 50 23 23 51 51 52 52 2 2 28 28 2 2 27 27 24 24 30 30 24 24 29 29 25 25 54 54 25 25 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="181">1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="181">11 11 11 19 19 17 17 25 25 21 21 22 22 31 31 31 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="181">9 12 38 3 23 16 20 27 28 18 22 20 21 58 59 60 9 10 32 9 10 32 12 16 33 12 16 33 15 41 42 15 41 42 11 34 35 11 34 35 11 34 35 14 36 37 14 36 37 14 36 37 11 39 40 11 39 40 11 39 40 17 18 17 18 17 18 1 12 38 1 12 38 1 12 38 15 43 44 15 43 44 15 43 44 8 39 40 8 39 40 8 39 40 14 45 46 14 45 46 14 45 46 13 45 46 13 45 46 13 45 46 2 20 2 20 21 47 21 47 22 48 22 48 4 22 4 22 24 49 50 24 49 50 5 21 5 21 5 20 5 20 26 51 52 26 51 52 26 51 52 29 30 29 30 29 30 29 54 29 54 30 55 30 55 27 56 27 56 28 57 28 57 26 56 26 56 26 57 26 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="181">147.1095 -90.8014 28.8945 -0.3783 -179.4259 57.0441 -128.5768 34.6913 -144.8621 179.277 -0.6956 -2.0071 178.2539 62.8545 -61.138 -179.169 -58.6609 67.0074 -174.6179 177.3492 -56.9825 61.3922 61.1036 -178.9128 -57.3904 -176.6085 -56.6249 64.8975 56.3928 -65.7745 -179.9708 -67.4584 170.3743 56.1779 49.112 172.7546 -71.5826 -77.4521 46.1905 161.8532 163.8971 -72.4604 43.2024 55.9386 -66.4337 178.0874 -178.8053 58.8225 -56.6565 -60.7518 176.876 61.397 -53.9959 67.1878 -176.968 -174.4618 -53.278 62.5661 65.7268 -173.0894 -57.2453 125.5515 -54.0965 -114.3482 66.0037 4.1279 -175.5202 76.65 -42.9182 -168.4008 -46.8054 -166.3737 68.1437 -162.3488 78.0829 -47.3997 -51.8479 -173.9714 69.9488 69.7972 -52.3263 -168.406 -173.9234 63.9531 -52.1266 -71.4803 166.4913 51.1536 45.3804 -76.648 168.0143 171.2824 49.254 -66.0837 -54.2957 -176.5041 67.6351 66.0149 -56.1935 -172.0542 -177.1755 60.6161 -55.2446 50.8932 172.8762 -70.7809 172.979 -65.038 51.3049 -70.9518 51.0312 167.3741 -6.9552 179.2626 172.6977 -1.0845 -179.7034 1.7924 0.6263 -177.8779 -173.4009 5.8144 1.0242 -179.7605 179.8757 -0.1512 -1.6139 178.3592 -112.5101 9.5531 126.0854 68.5182 -169.4186 -52.8863 179.7879 -0.4897 0.6059 -179.6718 -0.1887 -179.9484 179.8396 0.0799 56.1005 -66.085 178.3142 -65.8877 171.9268 56.326 176.5803 54.3948 -61.206 -94.9399 78.2776 26.4269 -160.3556 143.9717 -42.8108 -171.7813 5.9527 7.7359 -174.5301 172.0086 -5.6006 -7.5451 174.8457 166.151 -11.1535 -7.0599 175.6355 -165.9345 11.5301 7.2541 -175.2812 -0.2764 177.0411 -177.9993 -0.6818 -0.1039 -177.578 177.4589 -0.0152</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="181">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 152263 LenC2= 25886 LenP2D= 79347.</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= 368 RedAO= T EigKep= 2.50D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00438 0.00479 0.00505 0.00536 0.00617 0.00666 0.00855 0.00918 0.01000 0.01246 0.01349 0.01510 0.01596 0.01788 0.01908 0.01953 0.01991 0.01998 0.02026 0.02040 0.02075 0.02092 0.02092 0.02097 0.02106 0.02119 0.02129 0.02133 0.02142 0.02264 0.02399 0.02477 0.02721 0.02948 0.03421 0.03552 0.04016 0.04109 0.04161 0.04257 0.04291 0.04409 0.04534 0.04800 0.04844 0.04951 0.05051 0.05160 0.05374 0.05456 0.05548 0.05711 0.05897 0.06056 0.06565 0.06625 0.06748 0.07197 0.07639 0.07911 0.07935 0.08056 0.08235 0.08491 0.08532 0.08750 0.09012 0.09042 0.09173 0.09521 0.09793 0.10022 0.10580 0.10654 0.11711 0.11882 0.12107 0.12508 0.14307 0.14722 0.15696 0.15914 0.15953 0.15967 0.15978 0.15992 0.15996 0.16000 0.16040 0.16275 0.16624 0.17436 0.18398 0.19309 0.20036 0.21591 0.21775 0.22754 0.23132 0.23171 0.23621 0.23972 0.24225 0.24729 0.24902 0.24978 0.24999 0.25124 0.25676 0.26369 0.26592 0.26828 0.27042 0.27787 0.27986 0.28211 0.28355 0.28566 0.28937 0.29829 0.30456 0.31050 0.31180 0.31215 0.31444 0.31711 0.31912 0.32051 0.32389 0.32438 0.32514 0.32530 0.32539 0.32608 0.32644 0.32660 0.32790 0.32838 0.32895 0.32916 0.33020 0.33111 0.33171 0.33302 0.33939 0.34144 0.34288 0.34337 0.34382 0.34649 0.34887 0.35089 0.35137 0.35260 0.38649 0.39637 0.41131 0.41292 0.41327 0.43341 0.44006 0.44449 0.44844 0.45172 0.45328 0.45532 0.46218 0.46874 0.47139 0.48359 0.48821 0.49520 0.50824 0.94903</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.58720923D-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">0.00115149 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="363">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="363">2.86358 2.64256 2.70809 2.68165 2.37074 2.64639 1.87808 2.66357 2.76707 2.84229 2.84217 2.82101 2.91931 2.94526 2.10094 2.93689 2.89777 2.09540 2.89689 2.08946 2.09303 2.92733 2.08910 2.09430 2.90408 2.08981 2.09168 2.08305 2.93210 2.09633 2.08470 2.92676 2.09222 2.09953 2.09349 2.09427 2.68436 2.68487 2.67418 2.64790 2.06783 2.87996 2.65384 2.06512 2.69220 2.96433 2.08312 2.09005 2.87126 2.08758 2.09028 2.66732 2.66997 2.67792 2.68288 2.66621 2.06850 2.66287 2.06805 2.07136 2.07329 2.09140 2.09120 2.07801 2.03943 2.06052 1.89138 2.04976 1.96912 1.91067 1.99492 1.93207 1.96934 1.83350 1.99231 1.86431 1.86034 1.89675 1.93452 1.93860 1.91415 1.88130 1.89771 1.99990 1.91861 1.88748 1.91877 1.85717 1.87688 1.92721 1.92213 1.90303 1.92915 1.92303 1.85798 1.88411 1.93158 1.85012 1.94454 1.94095 1.91028 1.98795 1.89077 1.92090 1.86586 1.91812 1.87602 1.98925 1.86596 1.89757 1.90280 1.93251 1.87105 1.93783 1.92698 1.90323 1.93193 1.89958 1.86233 1.92437 1.90994 1.91303 1.92900 1.92252 1.86401 2.16855 2.06905 2.04557 2.14865 2.00107 2.12936 2.12570 2.08196 2.07418 2.15681 1.94621 2.18007 2.08247 2.06294 2.13774 2.09848 2.09562 2.08904 2.20695 1.98204 2.09419 1.94142 1.90761 1.88700 1.92207 1.90466 1.90031 1.91318 1.89652 1.88210 1.93454 1.95378 1.88203 2.13648 2.03630 2.11028 2.09677 2.10729 2.06605 2.07483 2.09707 2.10917 2.07501 2.08152 2.12425 2.11328 2.08370 2.08411 2.11289 2.08732 2.08122 1.93463 1.93507 1.84164 1.91556 1.91753 1.91829 2.59157 -1.55934 0.51037 0.00882 3.13683 1.02604 -2.21102 0.55929 -2.56481 3.12935 -0.00273 -0.01295 3.12488 1.07443 -1.05760 -3.13375 -1.00592 1.25117 -3.01225 3.03470 -0.99139 1.02838 1.04024 -3.13824 -1.02653 -3.04498 -0.94027 1.17143 0.99139 -1.11233 -3.12701 -1.23680 2.94266 0.92797 0.87479 3.04572 -1.19306 -1.36996 0.80097 2.84537 2.86172 -1.25054 0.79387 0.97893 -1.15645 3.09410 -3.07850 1.06930 -0.96334 -1.02472 3.12308 1.09045 -0.96006 1.11359 -3.12305 -3.07731 -1.00366 1.04289 1.14253 -3.06701 -1.02046 2.18067 -0.95496 -2.00816 1.13939 0.04498 -3.09066 1.32544 -0.79883 -2.93515 -0.84540 -2.96968 1.17719 -2.87286 1.28605 -0.85027 -0.92837 -3.07787 1.16453 1.20289 -0.94661 -2.98740 -3.03160 1.10209 -0.93870 -1.24986 2.94553 0.91461 0.84663 -1.24117 3.01111 3.00051 0.91272 -1.11819 -0.96681 -3.09207 1.15239 1.11616 -1.00909 -3.04782 -3.11266 1.04527 -0.99345 0.91565 3.02958 -1.19790 3.06231 -1.10695 0.94875 -1.17942 0.93451 2.99021 -0.09165 -3.13089 3.04406 0.00482 3.12868 0.04347 -0.00737 -3.09259 -3.04652 0.08621 0.00077 3.13350 -3.12780 0.00432 -0.04234 3.08977 -1.98041 0.14569 2.21178 1.14738 -3.00970 -0.94360 3.13357 -0.00404 0.00125 -3.13637 -0.00440 3.13371 -3.13653 0.00158 0.97323 -1.14330 3.10431 -1.14444 3.02222 0.98664 3.05370 0.93717 -1.09841 -1.65661 1.30915 0.43684 -2.88059 2.53891 -0.77852 -2.98364 0.08877 0.13974 -3.07104 2.98521 -0.08329 -0.13917 3.07552 2.85657 -0.21501 -0.11329 3.09831 -2.85493 0.22249 0.11386 -3.09191 -0.01107 3.06050 -3.08298 -0.01142 0.00996 -3.06768 3.07659 -0.00105</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000170 0.000015 0.004375 0.001152</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">-2.671422e-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="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 21 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">11 19 17 25 19 21 53 22 31 7 8 13 9 10 32 12 16 33 11 34 35 14 36 37 12 38 39 40 15 41 42 15 43 44 45 46 17 18 20 21 47 23 22 48 22 24 49 50 26 51 52 27 28 29 30 29 54 30 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.5153 1.3984 1.4331 1.4191 1.2545 1.4004 0.9938 1.4095 1.4643 1.5041 1.504 1.4928 1.5448 1.5586 1.1118 1.5541 1.5334 1.1088 1.533 1.1057 1.1076 1.5491 1.1055 1.1083 1.5368 1.1059 1.1069 1.1023 1.5516 1.1093 1.1032 1.5488 1.1072 1.111 1.1078 1.1082 1.4205 1.4208 1.4151 1.4012 1.0943 1.524 1.4044 1.0928 1.4246 1.5687 1.1023 1.106 1.5194 1.1047 1.1061 1.4115 1.4129 1.4171 1.4197 1.4109 1.0946 1.4091 1.0944 1.0961 1.0971 1.1067 1.1066 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">11 17 21 22 7 7 8 6 6 6 9 9 10 6 6 6 12 12 16 7 7 7 11 11 34 7 7 7 14 14 36 1 1 1 9 9 12 8 8 8 11 11 39 6 6 6 15 15 41 10 10 10 15 15 43 13 13 13 14 14 45 8 8 17 2 2 16 16 16 21 1 1 3 17 17 22 4 4 18 5 5 20 19 19 19 24 24 49 23 23 23 26 26 51 2 2 27 24 24 29 25 25 29 25 25 30 26 26 27 26 26 28 5 5 5 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">19 25 53 31 8 13 13 9 10 32 10 32 32 12 16 33 16 33 33 11 34 35 34 35 35 14 36 37 36 37 37 9 12 38 12 38 38 11 39 40 39 40 40 15 41 42 41 42 42 15 43 44 43 44 44 14 45 46 45 46 46 17 18 18 16 20 20 21 47 47 3 23 23 22 48 48 18 22 22 20 21 21 24 49 50 49 50 50 26 51 52 51 52 52 27 28 28 29 30 30 29 54 54 30 55 55 27 56 56 28 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">116.8507 118.0589 108.368 117.4426 112.8224 109.4731 114.3007 110.6997 112.8348 105.052 114.1509 106.8172 106.5898 108.6758 110.84 111.0738 109.6729 107.7905 108.7308 114.586 109.9281 108.1447 109.9372 106.4082 107.537 110.4209 110.1297 109.0353 110.5322 110.1813 106.4547 107.9513 110.6715 106.0038 111.4142 111.2083 109.4507 113.9012 108.3329 110.0592 106.906 109.9004 107.488 113.9757 106.9114 108.7229 109.0226 110.7248 107.2035 111.0295 110.4081 109.0471 110.6914 108.838 106.7034 110.2586 109.4316 109.6088 110.5233 110.1522 106.8 124.2487 118.5479 117.2026 123.1088 114.6531 122.0035 121.7938 119.2875 118.8416 123.5763 111.5099 124.9088 119.3169 118.1977 122.4834 120.2342 120.0703 119.6934 126.4488 113.5624 119.9885 111.2354 109.2979 108.1171 110.1268 109.1292 108.8796 109.6171 108.6626 107.8362 110.8409 111.9434 107.8324 122.4111 116.6713 120.9099 120.1362 120.7387 118.3761 118.8789 120.1535 120.8467 118.8895 119.2623 121.7107 121.0819 119.3872 119.4107 121.0595 119.5947 119.2451 110.8461 110.8713 105.5182 109.7533 109.8664 109.9096</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="180">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="180">19 19 19 11 11 25 25 17 17 53 53 31 31 22 22 22 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 6 6 6 10 10 10 32 32 32 6 6 6 9 9 9 32 32 32 6 6 6 16 16 16 33 33 33 6 6 12 12 33 33 7 7 7 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 1 1 1 9 9 9 38 38 38 6 6 6 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 8 8 18 18 8 8 17 17 2 2 16 16 16 16 47 47 1 1 1 3 3 3 17 17 48 48 4 4 18 18 19 19 19 49 49 49 50 50 50 23 23 51 51 52 52 2 2 28 28 2 2 27 27 24 24 30 30 24 24 29 29 25 25 54 54 25 25 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="180">1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="180">11 11 11 19 19 17 17 25 25 21 21 22 22 31 31 31 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="180">9 12 38 3 23 16 20 27 28 18 22 20 21 58 59 60 9 10 32 9 10 32 12 16 33 12 16 33 15 41 42 15 41 42 11 34 35 11 34 35 11 34 35 14 36 37 14 36 37 14 36 37 11 39 40 11 39 40 11 39 40 17 18 17 18 17 18 1 12 38 1 12 38 1 12 38 15 43 44 15 43 44 15 43 44 8 39 40 8 39 40 8 39 40 14 45 46 14 45 46 14 45 46 13 45 46 13 45 46 13 45 46 2 20 2 20 21 47 21 47 22 48 22 48 4 22 4 22 24 49 50 24 49 50 5 21 5 21 5 20 5 20 26 51 52 26 51 52 26 51 52 29 30 29 30 29 30 29 54 29 54 30 55 30 55 27 56 27 56 28 57 28 57 26 56 26 56 26 57 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="180">148.4859 -89.3438 29.242 0.5054 179.7273 58.788 -126.6824 32.0451 -146.9527 179.2988 -0.1562 -0.7422 179.0426 61.5601 -60.5962 -179.5505 -57.6353 71.6867 -172.5891 173.8756 -56.8025 58.9217 59.6012 -179.8077 -58.8159 -174.4646 -53.8736 67.1183 56.8027 -63.7317 -179.1647 -70.8636 168.6019 53.169 50.1217 174.5067 -68.3576 -78.493 45.8921 163.0277 163.9644 -71.6506 45.4851 56.0888 -66.2598 177.2787 -176.3851 61.2663 -55.1952 -58.712 178.9395 62.4779 -55.0076 63.804 -178.9373 -176.3169 -57.5053 59.7534 65.4619 -175.7265 -58.4678 124.9434 -54.7152 -115.059 65.2824 2.5769 -177.0817 75.9423 -45.7697 -168.1717 -48.438 -170.1499 67.448 -164.6028 73.6853 -48.7168 -53.1916 -176.3487 66.7226 68.9204 -54.2368 -171.1654 -173.6979 63.1449 -53.7837 -71.6118 168.7663 52.4036 48.5083 -71.1136 172.5237 171.9168 52.2949 -64.0678 -55.3943 -177.1625 66.0273 63.9514 -57.8168 -174.627 -178.342 59.8898 -56.9205 52.4631 173.5823 -68.6348 175.4572 -63.4236 54.3593 -67.5755 53.5436 171.3266 -5.2509 -179.3867 174.4119 0.2761 179.2603 2.4906 -0.4224 -177.1921 -174.5525 4.9394 0.0443 179.5361 -179.2097 0.2473 -2.426 177.031 -113.4692 8.3477 126.7259 65.7403 -172.4428 -54.0646 179.5405 -0.2318 0.0714 -179.7008 -0.2518 179.5483 -179.7098 0.0903 55.7619 -65.5061 177.8639 -65.5718 173.1602 56.5303 174.964 53.696 -62.934 -94.9167 75.0087 25.029 -165.0457 145.4688 -44.6058 -170.9498 5.0862 8.0064 -175.9576 171.0398 -4.7721 -7.974 176.214 163.6694 -12.3194 -6.4912 177.52 -163.5752 12.7477 6.5239 -177.1533 -0.6343 175.3536 -176.6419 -0.654 0.5704 -175.7651 176.2754</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="180">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.934639"
                                 y3="0.470528"
                                 z3="1.015064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.172184"
                                 y3="-1.157933"
                                 z3="-1.534842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.457963"
                                 y3="-1.041425"
                                 z3="2.612163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.606197"
                                 y3="0.999653"
                                 z3="2.230803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.489777"
                                 y3="-0.9454"
                                 z3="0.582734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.09551"
                                 y3="2.408648"
                                 z3="0.250914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.295721"
                                 y3="2.978754"
                                 z3="0.23436">
                              <property dictRef="g:atomicType">
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                           </atom>
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                           </atom>
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                                 id="a23"
                                 x3="4.538649"
                                 y3="-1.146096"
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                           </atom>
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                                 id="a24"
                                 x3="4.073321"
                                 y3="-2.528162"
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                           </atom>
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                                 id="a25"
                                 x3="0.065918"
                                 y3="-1.707783"
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                           </atom>
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                                 id="a26"
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                                 y3="-2.426841"
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                           </atom>
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                                 id="a27"
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                                 y3="-2.393941"
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.072091"
                                 y3="-1.50799"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.600805"
                                 y3="-2.74984"
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.372795"
                                 y3="-1.876235"
                                 z3="-1.821205">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.021325"
                                 y3="-1.957466"
                                 z3="-0.308082">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.164389"
                                 y3="4.095228"
                                 z3="0.217539">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.520064"
                                 y3="0.44212"
                                 z3="-0.423004">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.103347"
                                 y3="2.935687"
                                 z3="1.445365">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.609334"
                                 y3="3.213454"
                                 z3="2.366031">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.292533"
                                 y3="1.468258"
                                 z3="-0.987115">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.102184"
                                 y3="3.03342"
                                 z3="-0.995829">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.351357"
                                 y3="0.982465"
                                 z3="2.960352">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.046142"
                                 y3="0.877028"
                                 z3="2.591545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.650425"
                                 y3="-0.566423"
                                 z3="1.833999">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.927446"
                                 y3="3.937819"
                                 z3="-0.942747">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.836478"
                                 y3="2.413216"
                                 z3="-0.985415">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.899791"
                                 y3="2.550364"
                                 z3="-3.179404">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.365731"
                                 y3="4.051825"
                                 z3="-2.415505">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.633346"
                                 y3="2.836749"
                                 z3="-3.16784">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.097889"
                                 y3="1.335072"
                                 z3="-2.409676">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.14826"
                                 y3="1.711241"
                                 z3="1.972647">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.525299"
                                 y3="-1.919603"
                                 z3="-1.184998">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.582009"
                                 y3="-0.429183"
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.56588"
                                 y3="-1.210711"
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.170637"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.747184"
                                 y3="-2.879388"
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.532236"
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                           <atom elementType="H"
                                 id="a55"
                                 x3="0.833423"
                                 y3="-1.042766"
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                           </atom>
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                                 id="a56"
                                 x3="1.811926"
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
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                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.498971"
                                 y3="-2.906434"
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                              </property>
                           </atom>
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                                 id="a59"
                                 x3="-5.956549"
                                 y3="-1.618729"
                                 z3="-1.346509">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.065523"
                                 y3="-2.020801"
                                 z3="0.024551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 29 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2711999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,14,15,10,29,30,24,27,28,23,13,9,12,18,20,26,7,25,11,16,8,21,17,22,19,6,4,3,5,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,18.3,20.3,22.3,23.3,24.3,25.3,28.1/rA:60OOO1OONCCCCCCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s9;s8s11;s6;s10;s13s14;s8;s2s16;s16;s1s3;s17;s4s18;s5s20s21;s19;s23;s2;s24;s25;s25;s26s27;s26s28;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s23;s23;s24;s24;s4;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2290213 0.1154866 0.1013313</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0751 -1.2423 -2.6338</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1042</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.4759 -179.1380 -189.7387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.6047 -2.5027 0.0314</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3083 -5.3538 -15.9545 14.6047 -2.5027 0.0314</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-153.5958 -14.1087 -71.0672 -14.2184 -91.5359 -64.1279 -16.8558 6.9565 -9.7488 18.7900</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7608.3428 -3987.6425 -2344.4233 335.6248 -17.3470 88.9004 -94.5044 -36.0333 19.8780 -2048.5770 -1995.9365 -1073.6359 72.6101 70.1830 59.8357</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="3.015424"
                                 y3="0.46661"
                                 z3="0.952385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.14648"
                                 y3="-1.189947"
                                 z3="-1.565139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.474507"
                                 y3="-1.094105"
                                 z3="2.632626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.662745"
                                 y3="0.980337"
                                 z3="2.266665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.541891"
                                 y3="-0.944026"
                                 z3="0.603744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.0858"
                                 y3="2.421953"
                                 z3="0.219138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.292852"
                                 y3="3.023207"
                                 z3="0.211824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="2.66616"
                                 z3="1.509502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.082422"
                                 y3="2.709905"
                                 z3="-1.094904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="2.036994"
                                 y3="1.175512"
                                 z3="1.866931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.628759"
                                 y3="0.577351"
                                 z3="1.722863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.845327"
                                 y3="2.904123"
                                 z3="-0.972134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.28408"
                                 y3="3.182798"
                                 z3="-2.33533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.151654"
                                 y3="2.602027"
                                 z3="-2.326764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.494833"
                                 y3="0.361709"
                                 z3="0.375574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.949595"
                                 y3="-0.655646"
                                 z3="-0.505335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.43471"
                                 y3="0.885124"
                                 z3="1.303615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.667474"
                                 y3="-0.655457"
                                 z3="1.473218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.28128"
                                 y3="-1.133421"
                                 z3="-0.475441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.759053"
                                 y3="0.429712"
                                 z3="1.349441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.186485"
                                 y3="-0.589139"
                                 z3="0.450069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.614472"
                                 y3="-1.27528"
                                 z3="0.452618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.123755"
                                 y3="-2.699041"
                                 z3="0.01354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.094373"
                                 y3="-1.788836"
                                 z3="-1.225485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.70242"
                                 y3="-2.607972"
                                 z3="-0.515705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.297685"
                                 y3="-2.468004"
                                 z3="-0.004961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.140891"
                                 y3="-1.656358"
                                 z3="-2.165433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.60545"
                                 y3="-2.866954"
                                 z3="0.343214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.439802"
                                 y3="-2.062288"
                                 z3="-1.799786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.076821"
                                 y3="-1.969848"
                                 z3="-0.293824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.128442"
                                 y3="4.12264"
                                 z3="0.227485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.506579"
                                 y3="0.444746"
                                 z3="-0.437092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.093731"
                                 y3="3.029433"
                                 z3="1.448859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.562126"
                                 y3="3.194398"
                                 z3="2.351247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.295232"
                                 y3="1.627058"
                                 z3="-1.160471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.064942"
                                 y3="3.221067"
                                 z3="-1.054908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.404986"
                                 y3="1.007374"
                                 z3="2.896146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.018219"
                                 y3="0.988691"
                                 z3="2.549419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.670393"
                                 y3="-0.516294"
                                 z3="1.85429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.957779"
                                 y3="4.002068"
                                 z3="-0.860419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.858349"
                                 y3="2.468093"
                                 z3="-0.946482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.814209"
                                 y3="2.901757"
                                 z3="-3.265799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.222413"
                                 y3="4.292064"
                                 z3="-2.325546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.750614"
                                 y3="3.034805"
                                 z3="-3.152134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.121459"
                                 y3="1.506747"
                                 z3="-2.493045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.134171"
                                 y3="1.701989"
                                 z3="1.966784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.566455"
                                 y3="-1.912503"
                                 z3="-1.186744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.688845"
                                 y3="-0.612357"
                                 z3="-0.424966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.613089"
                                 y3="-1.364169"
                                 z3="0.919639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.175904"
                                 y3="-3.375377"
                                 z3="0.88544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.826349"
                                 y3="-3.078414"
                                 z3="-0.75194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.544888"
                                 y3="0.540549"
                                 z3="2.139706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.5382"
                                 y3="-2.621018"
                                 z3="0.684999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.937156"
                                 y3="-1.17952"
                                 z3="-3.129153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.785487"
                                 y3="-3.326045"
                                 z3="1.322138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.269443"
                                 y3="-1.897676"
                                 z3="-2.498576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.543994"
                                 y3="-2.930081"
                                 z3="-0.156431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.001271"
                                 y3="-1.647973"
                                 z3="-1.349896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.133502"
                                 y3="-2.0852"
                                 z3="-0.012185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 29 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2711999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,14,15,10,29,30,24,27,28,23,13,9,12,18,20,26,7,25,11,16,8,21,17,22,19,6,4,3,5,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,18.3,20.3,22.3,23.3,24.3,25.3,28.1/rA:60OOO1OONCCCCCCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s9;s8s11;s6;s10;s13s14;s8;s2s16;s16;s1s3;s17;s4s18;s5s20s21;s19;s23;s2;s24;s25;s25;s26s27;s26s28;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s23;s23;s24;s24;s4;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2165068 0.1134077 0.0975702</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= 347 348 349 350 350 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 29890 NPrTT= 152263 LenC2= 25708 LenP2D= 78375.</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= 368 RedAO= T EigKep= 2.63D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 344 346 348 349 350 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.57190710820</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.64767321318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075766104981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.96755189474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319878681562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.95510872655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012443168184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.08188298194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126774255385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09305797002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011174988083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09431492224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001256952212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09459843235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283510115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09462566095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027228594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09477930829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153647348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09483665695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057348656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09481750843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019148518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09483876244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021254008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09483971025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000947814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09483971645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09483971683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09483971697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.09483971694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1399.09483972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.393409061031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.982152773236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.830814838402e+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=      429358 IEndB=      429358 NGot=   402653184 MDV=   402376259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376259 LenY=   402240394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.22989992e-01 -4.88756845e-01 -1.03622489e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001284758 0.008900896 -0.017064403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710117 0.000290130 -0.008711302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003098183 -0.031855786 0.060838273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022354780 0.003860838 0.012059968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010832346 0.001819939 0.005987184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000357709 -0.002046606 -0.003766597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002010375 0.005407030 0.004830082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004963344 0.002430116 -0.005100152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004683707 0.012466018 0.008780630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594014 -0.005227484 -0.002445816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004223295 0.004014717 0.009191902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004421732 -0.004325270 0.006850803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008883353 0.003552492 0.004738054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881771 0.001341260 -0.007927932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003140027 -0.003663957 -0.004243331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007021806 0.002535187 -0.001040411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011569230 -0.006070990 -0.004220196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004003023 -0.000453161 0.001992063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010752199 0.021131670 -0.045848144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001124627 0.001126368 -0.000079789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009975703 -0.001116942 -0.005163917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004643176 0.011981051 0.011546524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016741832 0.004581329 -0.004581088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008059049 -0.016105809 -0.000714089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000735987 0.001900181 -0.009576275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009154225 -0.008049266 0.001746788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005569834 -0.002226683 0.000184342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812756 -0.003289091 -0.001647782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761003 -0.003753172 0.004369257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003893993 0.000174190 -0.003552939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010429614 0.004599952 0.009108727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001094379 -0.007794499 -0.000843182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006498138 0.002712417 0.008601064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939594 -0.001392358 0.000300755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672650 -0.002150784 -0.001015625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951289 0.003970932 -0.001250359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001844277 0.002337773 0.001226776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768702 0.001246016 -0.005060712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194762 0.001647527 -0.003113039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000748267 0.003868945 0.000073406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103594 -0.001367636 -0.000777592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004238243 0.000934642 0.001126398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754849 0.000023030 -0.001565262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945125 0.002310330 0.001043719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001706803 0.001386749 -0.000968778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112654 0.000722018 0.000706049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000938448 -0.000272819 -0.000995799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080518 -0.002260235 -0.002756767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003041116 -0.002988877 0.005051271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002071827 -0.001629575 0.000985833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327260 0.003462289 -0.000471424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000361198 0.002640573 0.000004924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004252384 0.000549009 -0.000970553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003769936 0.000248516 0.002460730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002382530 0.002470622 -0.003037902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001655290 -0.000779841 0.002499741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004452868 0.001184560 -0.002311446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002071170 -0.007829042 -0.001846211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242764 -0.000862316 -0.008102292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003092050 -0.006317117 -0.005534159</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060838273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008225497</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">-1399.11178449276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180072083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016228073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180042277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000298060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180086491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180087710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180088155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180088204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180088196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11180088212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</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">-1399.11180088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.392252153061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.880143600371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.780474297329e+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=      429358 IEndB=      429358 NGot=   402653184 MDV=   402376259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376259 LenY=   402240394</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="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="368">-18.810810 -18.797071 -18.796613 -18.784405 -18.754128 -13.978852 -10.022856 -9.971156 -9.966024 -9.963993 -9.963728 -9.963647 -9.953891 -9.926054 -9.918917 -9.914878 -9.914554 -9.913022 -9.912644 -9.911276 -9.909584 -9.907531 -9.907290 -9.906969 -9.902790 -9.900868 -9.894125 -9.891316 -9.884003 -9.879607 -9.877880 -0.996788 -0.989079 -0.975979 -0.958411 -0.921315 -0.836702 -0.788130 -0.777682 -0.737024 -0.723641 -0.717752 -0.694206 -0.687953 -0.680703 -0.675084 -0.662770 -0.654043 -0.632507 -0.603389 -0.583307 -0.567014 -0.560207 -0.557709 -0.551253 -0.540625 -0.525447 -0.520168 -0.498883 -0.495741 -0.487859 -0.462337 -0.456234 -0.451523 -0.439876 -0.429542 -0.427978 -0.425394 -0.420620 -0.416249 -0.412112 -0.402833 -0.399595 -0.397010 -0.390435 -0.386741 -0.384841 -0.379174 -0.376336 -0.370744 -0.368033 -0.366772 -0.361468 -0.354621 -0.346789 -0.342353 -0.340977 -0.336891 -0.330894 -0.327004 -0.318575 -0.317072 -0.308108 -0.305833 -0.303278 -0.301309 -0.297159 -0.293632 -0.290624 -0.288334 -0.284040 -0.281301 -0.277336 -0.264677 -0.261704 -0.252513 -0.247126 -0.229590 -0.221263 -0.212759 -0.202254 -0.177000 -0.152737 -0.047749 -0.041175 -0.038233 -0.032645 -0.021976 0.014820 0.055961 0.059210 0.074883 0.079110 0.082008 0.086802 0.092420 0.093510 0.095822 0.100984 0.107108 0.109804 0.114033 0.117660 0.121195 0.125224 0.127976 0.129666 0.133089 0.135034 0.140918 0.145533 0.149234 0.153151 0.156602 0.157218 0.157645 0.160502 0.164280 0.165319 0.168276 0.172716 0.175585 0.179045 0.182147 0.186050 0.190056 0.194456 0.197789 0.198504 0.203334 0.206377 0.208230 0.209272 0.214731 0.217292 0.222181 0.227469 0.230404 0.233871 0.237325 0.242166 0.246713 0.253724 0.258801 0.262036 0.268379 0.275668 0.278491 0.281050 0.287800 0.292188 0.299176 0.300491 0.301056 0.305304 0.312676 0.318591 0.321361 0.324669 0.326860 0.333270 0.340757 0.347335 0.350687 0.355170 0.356164 0.357613 0.365514 0.366554 0.368981 0.371193 0.374176 0.383698 0.386785 0.388548 0.396946 0.398804 0.401517 0.408244 0.412230 0.415359 0.418868 0.422139 0.427652 0.430989 0.436895 0.442668 0.447207 0.457763 0.461794 0.464899 0.469608 0.478531 0.483486 0.488888 0.493277 0.498373 0.503724 0.509947 0.519109 0.528975 0.532873 0.537461 0.541330 0.543808 0.552141 0.563693 0.570317 0.577128 0.585059 0.592177 0.596590 0.598114 0.610075 0.620056 0.629173 0.641254 0.644665 0.654758 0.664181 0.674284 0.678922 0.696434 0.702657 0.712790 0.719905 0.724707 0.739703 0.756715 0.767489 0.772077 0.786528 0.797371 0.805860 0.808244 0.823339 0.834909 0.841526 0.853346 0.859968 0.879541 0.889824 0.897218 0.900821 0.904381 0.911232 0.919152 0.932260 0.945940 0.960562 0.974414 0.981945 0.989208 0.993195 0.999260 1.003410 1.010492 1.018909 1.024908 1.032988 1.036392 1.048015 1.057674 1.064427 1.065768 1.078762 1.092806 1.097662 1.109688 1.114648 1.125428 1.136765 1.143553 1.144678 1.160519 1.162652 1.166848 1.182585 1.199780 1.207135 1.220144 1.221620 1.234329 1.242238 1.253438 1.255715 1.270134 1.296469 1.311293 1.316951 1.351435 1.373979 1.382524 1.387526 1.421293 1.435808 1.444608 1.469288 1.518481 1.523372 1.575855 1.630254 1.725166 1.748232 1.787770 1.823999 1.862144 22.314648 22.328817 22.423024 22.492797 22.501598 22.531166 22.548141 22.562996 22.580684 22.603408 22.610487 22.618844 22.631654 22.643005 22.661204 22.673932 22.688536 22.693825 22.696407 22.708718 22.721359 22.734460 22.746289 22.781752 22.803714 31.595553 41.529510 41.545765 41.547304 41.559343 41.600093</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="368">29.116849 29.115412 29.115713 29.116891 29.116876 22.048562 15.957141 15.955217 15.956041 15.958441 15.954785 15.955520 15.959032 15.957225 15.958859 15.953629 15.956116 15.952832 15.955368 15.957368 15.954840 15.954060 15.954068 15.954382 15.957710 15.952924 15.955694 15.954840 15.958391 15.957637 15.957162 2.480688 2.476233 2.533171 2.652566 2.798491 1.629109 1.542776 1.584800 1.485455 1.509660 1.515762 1.634222 1.671172 1.621043 1.531916 1.719315 1.575620 1.619013 1.661327 1.611450 1.582161 1.493508 1.495081 1.562125 1.461923 1.651888 1.484229 1.455831 1.527318 1.522091 1.549875 1.319298 1.461562 1.365352 1.302274 1.328477 1.225701 1.409919 1.243765 1.402274 1.284395 1.179059 1.387936 1.656390 1.237745 1.309639 1.234797 1.318916 1.371301 1.341083 1.289067 1.344533 1.377343 1.384793 1.531971 1.382707 1.420523 1.521582 1.417861 1.268720 1.571298 1.757423 1.660190 1.971792 1.463624 1.673890 1.649752 1.494416 1.665319 1.492263 1.361341 1.623663 1.349590 1.616090 1.748725 2.131384 1.169206 2.390884 1.516268 1.667802 1.906988 1.755781 1.725242 1.922817 1.575546 1.625971 1.796538 1.929866 2.131233 2.182993 1.147396 1.223297 1.723475 1.463570 1.719475 1.553157 1.257182 1.632223 1.129974 1.217348 1.385422 1.458472 1.355162 1.307299 1.375071 1.376331 1.321357 1.349614 1.171704 1.302251 1.174779 1.648146 1.634934 1.552999 1.201595 1.386183 1.316965 1.419389 1.477360 1.526977 1.541129 1.517610 1.286362 1.603781 1.401987 1.661175 1.857902 1.551505 1.757106 1.535123 1.500101 1.599173 1.529896 1.799835 1.264557 1.427595 1.506957 1.346438 1.568855 1.589682 1.525403 1.534364 1.587808 1.657376 1.597822 1.707507 1.242520 1.893741 1.578526 1.346610 1.509932 1.555647 1.606990 1.508505 1.492354 1.472831 1.592699 1.812571 1.816367 1.761959 1.595583 1.645820 1.711631 1.741607 1.656537 1.910383 1.938160 2.089400 2.151028 1.770370 2.120768 2.067182 2.052060 2.224195 2.129503 2.299663 2.209937 1.970312 1.788715 1.980717 1.997513 1.831295 2.190945 2.267166 2.103106 2.072308 2.201181 2.046572 2.035215 1.985766 1.914197 2.469033 2.251564 2.251419 2.289699 2.199401 2.067094 2.067047 2.068683 2.031088 2.121572 2.074407 2.187238 2.257088 2.047247 2.071564 2.102865 1.976988 2.342140 2.559098 2.454898 2.374911 2.070168 2.459022 2.457373 2.389221 2.816982 2.152526 2.358563 2.270038 2.399690 2.192368 2.144166 2.197574 2.350130 2.089363 2.146144 2.325904 2.410395 2.118188 2.460710 2.284398 2.627428 2.351822 2.518121 2.496777 2.458998 2.753340 2.685540 2.884912 2.905965 2.801726 2.726731 2.824832 2.700339 2.933644 2.798399 2.782027 2.688148 2.871946 2.886904 2.959403 2.850738 2.886465 2.887516 3.022689 2.992929 2.953444 2.855833 2.868394 2.684462 2.964953 2.958474 2.931729 2.803800 2.920409 2.936581 2.850386 2.762982 2.891488 2.730469 2.744783 2.774209 2.774615 2.844787 2.826447 2.896153 2.762489 2.801437 2.937520 2.976115 2.838594 2.844250 2.882101 2.823711 2.927702 2.840053 2.961026 2.819675 2.998340 2.923285 2.974223 2.934387 2.985396 3.055586 2.966703 3.009717 3.134278 3.121097 3.636680 3.891152 5.154413 5.079271 5.339320 5.182699 5.437746 57.405824 57.406756 57.404941 57.417451 57.390650 57.412029 57.407574 57.413521 57.408930 57.406306 57.412488 57.405447 57.399163 57.390191 57.381476 57.402192 57.375835 57.389737 57.376618 57.400689 57.403103 57.398424 57.399851 57.384524 57.386295 80.070671 105.845013 105.842946 105.843264 105.842606 105.838282</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.392252153061D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11088.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T10:39:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="368">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.47714257e-01 -3.90712270e-01 -1.06048194e+00</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000006461 -0.000003855 -0.000000538</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000001916 0.000004060 -0.000007597</array>
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                     <property dictRef="cc:force">
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                        y3="-2.46800411"
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                        x3="1.60544988"
                        y3="-2.8669545"
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                        y3="-2.06228763"
                        z3="-1.79978551"/>
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                        x3="-6.07682115"
                        y3="-1.96984771"
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                        id="a60"
                        x3="-7.13350199"
                        y3="-2.08519996"
                        z3="-0.01218473"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2711999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,14,15,10,29,30,24,27,28,23,13,9,12,18,20,26,7,25,11,16,8,21,17,22,19,6,4,3,5,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,18.3,20.3,22.3,23.3,24.3,25.3,28.1/rA:60OOO1OONCCCCCCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s9;s8s11;s6;s10;s13s14;s8;s2s16;s16;s1s3;s17;s4s18;s5s20s21;s19;s23;s2;s24;s25;s25;s26s27;s26s28;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s23;s23;s24;s24;s4;s27;s28;s29;s30;s31;s31;s31;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H29NO5)]</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>
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                        id="a1"
                        x3="3.01542"
                        y3="0.46661"
                        z3="0.95239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.14648"
                        y3="-1.18995"
                        z3="-1.56514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.47451"
                        y3="-1.09411"
                        z3="2.63263"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.66275"
                        y3="0.98034"
                        z3="2.26667"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.54189"
                        y3="-0.94403"
                        z3="0.60374"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.0858"
                        y3="2.42195"
                        z3="0.21914"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29285"
                        y3="3.02321"
                        z3="0.21182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.06922"
                        y3="0.92654"
                        z3="0.37891"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.05118"
                        y3="2.66616"
                        z3="1.5095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.08242"
                        y3="2.70991"
                        z3="-1.0949"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.03699"
                        y3="1.17551"
                        z3="1.86693"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.62876"
                        y3="0.57735"
                        z3="1.72286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.84533"
                        y3="2.90412"
                        z3="-0.97213"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.28408"
                        y3="3.1828"
                        z3="-2.33533"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.15165"
                        y3="2.60203"
                        z3="-2.32676"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.49483"
                        y3="0.36171"
                        z3="0.37557"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.9496"
                        y3="-0.65565"
                        z3="-0.50534"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.43471"
                        y3="0.88512"
                        z3="1.30362"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.66747"
                        y3="-0.65546"
                        z3="1.47322"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.28128"
                        y3="-1.13342"
                        z3="-0.47544"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.75905"
                        y3="0.42971"
                        z3="1.34944"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.18649"
                        y3="-0.58914"
                        z3="0.45007"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.61447"
                        y3="-1.27528"
                        z3="0.45262"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.12376"
                        y3="-2.69904"
                        z3="0.01354"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.09437"
                        y3="-1.78884"
                        z3="-1.22549"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.70242"
                        y3="-2.60797"
                        z3="-0.51571"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.29769"
                        y3="-2.4680"
                        z3="-0.00496"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.14089"
                        y3="-1.65636"
                        z3="-2.16543"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.60545"
                        y3="-2.86695"
                        z3="0.34321"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.4398"
                        y3="-2.06229"
                        z3="-1.79979"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.07682"
                        y3="-1.96985"
                        z3="-0.29382"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.12844"
                        y3="4.12264"
                        z3="0.22749"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.50658"
                        y3="0.44475"
                        z3="-0.43709"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.09373"
                        y3="3.02943"
                        z3="1.44886"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.56213"
                        y3="3.1944"
                        z3="2.35125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.29523"
                        y3="1.62706"
                        z3="-1.16047"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.06494"
                        y3="3.22107"
                        z3="-1.05491"/>
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                        id="a38"
                        x3="2.40499"
                        y3="1.00737"
                        z3="2.89615"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.01822"
                        y3="0.98869"
                        z3="2.54942"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.67039"
                        y3="-0.51629"
                        z3="1.85429"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.95778"
                        y3="4.00207"
                        z3="-0.86042"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.85835"
                        y3="2.46809"
                        z3="-0.94648"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.81421"
                        y3="2.90176"
                        z3="-3.2658"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.22241"
                        y3="4.29206"
                        z3="-2.32555"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.75061"
                        y3="3.0348"
                        z3="-3.15213"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.12146"
                        y3="1.50675"
                        z3="-2.49305"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.13417"
                        y3="1.70199"
                        z3="1.96678"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.56646"
                        y3="-1.9125"
                        z3="-1.18674"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.68885"
                        y3="-0.61236"
                        z3="-0.42497"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.61309"
                        y3="-1.36417"
                        z3="0.91964"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.1759"
                        y3="-3.37538"
                        z3="0.88544"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.82635"
                        y3="-3.07841"
                        z3="-0.75194"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.54489"
                        y3="0.54055"
                        z3="2.13971"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.5382"
                        y3="-2.62102"
                        z3="0.6850"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.93716"
                        y3="-1.17952"
                        z3="-3.12915"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.78549"
                        y3="-3.32605"
                        z3="1.32214"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.26944"
                        y3="-1.89768"
                        z3="-2.49858"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.54399"
                        y3="-2.93008"
                        z3="-0.15643"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.00127"
                        y3="-1.64797"
                        z3="-1.3499"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.1335"
                        y3="-2.0852"
                        z3="-0.01219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
               </bondArray>
               <formula concise="C 25 H 29 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2711999999997</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/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,14,15,10,29,30,24,27,28,23,13,9,12,18,20,26,7,25,11,16,8,21,17,22,19,6,4,3,5,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,18.3,20.3,22.3,23.3,24.3,25.3,28.1/rA:60OOO1OONCCCCCCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s9;s8s11;s6;s10;s13s14;s8;s2s16;s16;s1s3;s17;s4s18;s5s20s21;s19;s23;s2;s24;s25;s25;s26s27;s26s28;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s23;s23;s24;s24;s4;s27;s28;s29;s30;s31;s31;s31;/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-27497.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=000191321-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">000191321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000172 0.000037 0.080416 0.020240</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">-7.833564e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3308.3053869940</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H29NO5</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="-2.982511"
                                 y3="0.445459"
                                 z3="-0.898094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.136236"
                                 y3="-1.220894"
                                 z3="1.683134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.434259"
                                 y3="-1.126745"
                                 z3="-2.569589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.714401"
                                 y3="0.886918"
                                 z3="-2.126176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.558617"
                                 y3="-1.029162"
                                 z3="-0.435818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.125368"
                                 y3="2.38293"
                                 z3="-0.145828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.248443"
                                 y3="2.99504"
                                 z3="-0.160179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.098757"
                                 y3="0.88631"
                                 z3="-0.292378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.994307"
                                 y3="2.632231"
                                 z3="-1.46347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.055764"
                                 y3="2.699793"
                                 z3="1.139889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.987801"
                                 y3="1.138344"
                                 z3="-1.807338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.586162"
                                 y3="0.530464"
                                 z3="-1.6413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.874678"
                                 y3="2.86988"
                                 z3="1.049961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.268294"
                                 y3="3.177607"
                                 z3="2.385369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.162771"
                                 y3="2.585518"
                                 z3="2.398958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.519687"
                                 y3="0.310346"
                                 z3="-0.267154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.955963"
                                 y3="-0.702536"
                                 z3="0.628142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.47453"
                                 y3="0.817937"
                                 z3="-1.188685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.637319"
                                 y3="-0.676118"
                                 z3="-1.416516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.28406"
                                 y3="-1.191011"
                                 z3="0.618255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.79565"
                                 y3="0.351737"
                                 z3="-1.214789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.20437"
                                 y3="-0.662259"
                                 z3="-0.301342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.601136"
                                 y3="-1.279217"
                                 z3="-0.401656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.12696"
                                 y3="-2.702757"
                                 z3="0.055922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.105275"
                                 y3="-1.813064"
                                 z3="1.334232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.711254"
                                 y3="-2.618073"
                                 z3="0.601075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.299652"
                                 y3="-2.501634"
                                 z3="0.117526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.161664"
                                 y3="-1.663864"
                                 z3="2.260533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.606376"
                                 y3="-2.893431"
                                 z3="-0.242478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.459386"
                                 y3="-2.062868"
                                 z3="1.883227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.07479"
                                 y3="-2.050989"
                                 z3="0.477158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.07511"
                                 y3="4.092961"
                                 z3="-0.183747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.490399"
                                 y3="0.41646"
                                 z3="0.521048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.034574"
                                 y3="3.004219"
                                 z3="-1.418397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.491219"
                                 y3="3.148969"
                                 z3="-2.30408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.277946"
                                 y3="1.61929"
                                 z3="1.212638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.033645"
                                 y3="3.218277"
                                 z3="1.083718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.345017"
                                 y3="0.963793"
                                 z3="-2.839278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.037292"
                                 y3="0.929495"
                                 z3="-2.464241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.634959"
                                 y3="-0.563965"
                                 z3="-1.763406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.997174"
                                 y3="3.965851"
                                 z3="0.92975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.884427"
                                 y3="2.425689"
                                 z3="1.040179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.811527"
                                 y3="2.909174"
                                 z3="3.311994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.197684"
                                 y3="4.28622"
                                 z3="2.366376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.755431"
                                 y3="3.02103"
                                 z3="3.227432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.121905"
                                 y3="1.49206"
                                 z3="2.574677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.188309"
                                 y3="1.631102"
                                 z3="-1.862647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.554654"
                                 y3="-1.96584"
                                 z3="1.339826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.680521"
                                 y3="-0.607813"
                                 z3="0.469014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.594879"
                                 y3="-1.36448"
                                 z3="-0.87962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.174257"
                                 y3="-3.386527"
                                 z3="-0.810439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.841488"
                                 y3="-3.069653"
                                 z3="0.816421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.591463"
                                 y3="0.441379"
                                 z3="-1.984875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.543028"
                                 y3="-2.667451"
                                 z3="-0.561118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.965462"
                                 y3="-1.179938"
                                 z3="3.222281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.778563"
                                 y3="-3.359935"
                                 z3="-1.219307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.295833"
                                 y3="-1.885423"
                                 z3="2.57067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.535982"
                                 y3="-3.00821"
                                 z3="0.342091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.989418"
                                 y3="-1.718984"
                                 z3="1.529338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.133752"
                                 y3="-2.177186"
                                 z3="0.209059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 29 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2711999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,14,15,10,29,30,24,27,28,23,13,9,12,18,20,26,7,25,11,16,8,21,17,22,19,6,4,3,5,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,15.3,16.3,18.3,20.3,22.3,23.3,24.3,25.3,28.1/rA:60OOO1OONCCCCCCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s9;s8s11;s6;s10;s13s14;s8;s2s16;s16;s1s3;s17;s4s18;s5s20s21;s19;s23;s2;s24;s25;s25;s26s27;s26s28;s5;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s20;s23;s23;s24;s24;s4;s27;s28;s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2165068 0.1134077 0.0975702</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= 29890 NPrTT= 152263 LenC2= 25708 LenP2D= 78375.</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= 368 RedAO= T EigKep= 2.63D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 344 346 348 349 349 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.60366361884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.63145432067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027790701834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.92646118315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295006862477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.76027569073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.166185492423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1398.99472070571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.234445014985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.10517446624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110453760530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11099650911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005822042868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11149311185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000496602736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11166275403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169642179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11168043451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017680488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11171391667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033482161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11177661936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062702688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11176787450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008744859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11177718748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009312979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11177758622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11177759037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11177759079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11177759084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.11177759071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000126</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">-1399.11177759</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">1.392252319912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.880143821069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.780474336572e+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=      429970 IEndB=      429970 NGot=   402653184 MDV=   402375647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402375647 LenY=   402239782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.88D-14 1.00D-09 XBig12= 6.07D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.88D-14 1.00D-09 XBig12= 1.83D+02 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.88D-14 1.00D-09 XBig12= 6.15D-01 6.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.88D-14 1.00D-09 XBig12= 4.23D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 2.88D-14 1.00D-09 XBig12= 5.51D-08 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.88D-14 1.00D-09 XBig12= 5.34D-12 1.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.88D-14 1.00D-09 XBig12= 4.82D-15 3.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 878 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 287.80 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">369.953 4.649 251.285 -10.207 -3.885 242.172</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">622.962 16.195 430.562 -38.478 -7.805 497.711</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">PT15923.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-20T11:46:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.81081 -18.79707 -18.79661 -18.78440 -18.75413 -13.97885 -10.02286 -9.97116 -9.96602 -9.96399 -9.96373 -9.96365 -9.95389 -9.92605 -9.91892 -9.91488 -9.91455 -9.91302 -9.91264 -9.91128 -9.90958 -9.90753 -9.90729 -9.90697 -9.90279 -9.90087 -9.89412 -9.89131 -9.88401 -9.87961 -9.87788 -0.99679 -0.98908 -0.97598 -0.95841 -0.92132 -0.83670 -0.78813 -0.77768 -0.73702 -0.72364 -0.71775 -0.69421 -0.68795 -0.68070 -0.67508 -0.66277 -0.65404 -0.63251 -0.60339 -0.58331 -0.56701 -0.56021 -0.55771 -0.55125 -0.54063 -0.52545 -0.52017 -0.49888 -0.49574 -0.48786 -0.46234 -0.45623 -0.45152 -0.43988 -0.42954 -0.42798 -0.42539 -0.42062 -0.41625 -0.41211 -0.40283 -0.39960 -0.39701 -0.39044 -0.38674 -0.38484 -0.37917 -0.37634 -0.37074 -0.36803 -0.36677 -0.36147 -0.35462 -0.34679 -0.34235 -0.34098 -0.33689 -0.33089 -0.32700 -0.31858 -0.31707 -0.30811 -0.30583 -0.30328 -0.30131 -0.29716 -0.29363 -0.29062 -0.28833 -0.28404 -0.28130 -0.27734 -0.26468 -0.26170 -0.25251 -0.24712 -0.22959 -0.22126 -0.21276 -0.20225 -0.17700 -0.15274</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.04775 -0.04118 -0.03823 -0.03264 -0.02198 0.01482 0.05596 0.05921 0.07488 0.07911 0.08201 0.08680 0.09242 0.09351 0.09582 0.10098 0.10710 0.10981 0.11403 0.11766 0.12120 0.12522 0.12798 0.12966 0.13309 0.13503 0.14092 0.14553 0.14924 0.15315 0.15660 0.15722 0.15765 0.16050 0.16428 0.16532 0.16828 0.17272 0.17559 0.17905 0.18215 0.18605 0.19006 0.19446 0.19779 0.19850 0.20333 0.20638 0.20823 0.20927 0.21473 0.21729 0.22218 0.22747 0.23041 0.23387 0.23733 0.24217 0.24671 0.25372 0.25880 0.26204 0.26838 0.27567 0.27849 0.28105 0.28780 0.29219 0.29918 0.30049 0.30105 0.30530 0.31268 0.31859 0.32136 0.32467 0.32686 0.33327 0.34075 0.34734 0.35069 0.35518 0.35616 0.35762 0.36552 0.36656 0.36898 0.37120 0.37418 0.38370 0.38679 0.38855 0.39695 0.39881 0.40152 0.40824 0.41223 0.41536 0.41887 0.42214 0.42765 0.43099 0.43690 0.44267 0.44721 0.45776 0.46180 0.46490 0.46961 0.47853 0.48349 0.48889 0.49328 0.49837 0.50373 0.50995 0.51912 0.52898 0.53288 0.53746 0.54133 0.54381 0.55215 0.56370 0.57032 0.57713 0.58506 0.59218 0.59659 0.59811 0.61008 0.62006 0.62917 0.64126 0.64467 0.65477 0.66419 0.67428 0.67893 0.69644 0.70266 0.71279 0.71990 0.72470 0.73971 0.75672 0.76749 0.77208 0.78653 0.79738 0.80586 0.80824 0.82334 0.83491 0.84153 0.85335 0.85997 0.87954 0.88983 0.89722 0.90082 0.90438 0.91123 0.91915 0.93226 0.94594 0.96056 0.97442 0.98194 0.98921 0.99320 0.99926 1.00341 1.01049 1.01891 1.02491 1.03298 1.03639 1.04802 1.05768 1.06443 1.06577 1.07876 1.09280 1.09766 1.10968 1.11465 1.12543 1.13677 1.14355 1.14468 1.16052 1.16265 1.16685 1.18259 1.19978 1.20714 1.22014 1.22162 1.23433 1.24224 1.25344 1.25572 1.27013 1.29647 1.31130 1.31695 1.35143 1.37398 1.38252 1.38753 1.42129 1.43581 1.44461 1.46929 1.51848 1.52337 1.57585 1.63026 1.72516 1.74823 1.78777 1.82400 1.86214 22.31465 22.32882 22.42302 22.49280 22.50160 22.53117 22.54814 22.56300 22.58069 22.60341 22.61049 22.61884 22.63165 22.64301 22.66121 22.67393 22.68854 22.69382 22.69641 22.70872 22.72136 22.73446 22.74629 22.78175 22.80371 31.59556 41.52951 41.54577 41.54730 41.55934 41.60010</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.277981 -0.306688 -0.256172 -0.430268 -0.315770 -0.130755 -0.072697 -0.177354 -0.481731 -0.438693 -0.051706 -0.508728 -0.446094 -0.411712 -0.395338 0.497070 0.010712 -0.516489 0.288727 -0.482475 0.108494 0.220859 -0.501391 -0.586822 0.313525 0.479160 -0.360414 -0.393805 -0.394418 -0.369533 -0.522900 0.202769 0.262846 0.209898 0.214486 0.239986 0.193839 0.260174 0.234957 0.261777 0.205653 0.235766 0.210100 0.184239 0.193672 0.226036 0.284351 0.271156 0.239051 0.232437 0.236889 0.222719 0.378629 0.270742 0.249385 0.253871 0.233719 0.228256 0.229495 0.244486</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O 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="31">-0.277981 -0.306688 -0.256172 -0.051639 -0.315770 -0.130755 0.130072 0.085492 -0.057347 -0.004868 0.208468 -0.011993 -0.004675 -0.017373 0.024371 0.497070 0.010712 -0.232138 0.288727 -0.211319 0.108494 0.220859 -0.029903 -0.127213 0.313525 0.479160 -0.089672 -0.144419 -0.140547 -0.135814 0.179338</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">3.32070356e-01 -3.83760632e-01 1.06801694e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.69952825e+02 4.64916881e+00 2.51285368e+02 -1.02074079e+01 -3.88505544e+00 2.42171931e+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">-13.4804 0.0000 0.0004 0.0005 3.7641 10.6797 33.4273 36.8191 46.3198</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
